N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide

C193H142Cl2F19N41O14S7 — CID 159730940

IUPACN-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5[nH]ccc5c4)c(F)c3)C2=S)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5nc[nH]c5c4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5nc[nH]c5c4)c(F)c3)C2=S)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3cnc(CNC(=O)c4ccc5[nH]ccc5c4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CNC(=O)c4cccnc4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5[nH]ccc5c4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5nc[nH]c5c4)c(F)c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C28H21ClFN5O2S.3C28H20F4N6O2S.C27H20ClFN6O2S.C27H19F4N7O2S.C27H22FN5O2S/c1-28(2)26(37)34(19-7-9-24(31-3)21(29)13-19)27(38)35(28)20-6-4-18(22(30)14-20)15-33-25(36)17-5-8-23-16(12-17)10-11-32-23;1-27(2)25(40)37(17-7-9-21(33-3)19(11-17)28(30,31)32)26(41)38(27)18-6-4-16(20(29)12-18)13-34-24(39)15-5-8-22-23(10-15)36-14-35-22;1-27(2)25(40)37(19-11-20(28(30,31)32)23(33-3)35-14-19)26(41)38(27)18-6-4-17(21(29)12-18)13-36-24(39)16-5-7-22-15(10-16)8-9-34-22;1-27(2)25(40)37(17-5-7-22(33-3)19(11-17)28(30,31)32)26(41)38(27)18-12-20(29)23(35-13-18)14-36-24(39)16-4-6-21-15(10-16)8-9-34-21;1-27(2)25(37)34(17-7-9-21(30-3)19(28)11-17)26(38)35(27)18-6-4-16(20(29)12-18)13-31-24(36)15-5-8-22-23(10-15)33-14-32-22;1-26(2)24(40)37(17-9-18(27(29,30)31)22(32-3)33-12-17)25(41)38(26)16-6-4-15(19(28)10-16)11-34-23(39)14-5-7-20-21(8-14)36-13-35-20;1-17-13-20(8-9-23(17)29-2)32-25(35)27(10-4-11-27)33(26(32)36)21-7-6-18(22(28)14-21)16-31-24(34)19-5-3-12-30-15-19/h4-14,32H,15H2,1-2H3,(H,33,36);4-12,14H,13H2,1-2H3,(H,34,39)(H,35,36);4-12,14,34H,13H2,1-2H3,(H,36,39);4-13,34H,14H2,1-2H3,(H,36,39);4-12,14H,13H2,1-2H3,(H,31,36)(H,32,33);4-10,12-13H,11H2,1-2H3,(H,34,39)(H,35,36);3,5-9,12-15H,4,10-11,16H2,1H3,(H,31,34)
InChIKeyNBFOOSUZUKSWSA-UHFFFAOYSA-N
MW3915.87 g/mol
LogP41.05
Rot. Bonds35

About N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide

N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide (PubChem CID 159730940) has the molecular formula C193H142Cl2F19N41O14S7 and a molecular weight of 3915.87 g/mol. Its IUPAC name is N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide
PubChem CID159730940
Molecular FormulaC193H142Cl2F19N41O14S7
Molecular Weight3915.87 g/mol
Exact Mass3911.88
IUPAC NameN-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5[nH]ccc5c4)c(F)c3)C2=S)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5nc[nH]c5c4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5nc[nH]c5c4)c(F)c3)C2=S)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3cnc(CNC(=O)c4ccc5[nH]ccc5c4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CNC(=O)c4cccnc4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5[nH]ccc5c4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5nc[nH]c5c4)c(F)c3)C2=S)cc1C(F)(F)F
InChIInChI=1S/C28H21ClFN5O2S.3C28H20F4N6O2S.C27H20ClFN6O2S.C27H19F4N7O2S.C27H22FN5O2S/c1-28(2)26(37)34(19-7-9-24(31-3)21(29)13-19)27(38)35(28)20-6-4-18(22(30)14-20)15-33-25(36)17-5-8-23-16(12-17)10-11-32-23;1-27(2)25(40)37(17-7-9-21(33-3)19(11-17)28(30,31)32)26(41)38(27)18-6-4-16(20(29)12-18)13-34-24(39)15-5-8-22-23(10-15)36-14-35-22;1-27(2)25(40)37(19-11-20(28(30,31)32)23(33-3)35-14-19)26(41)38(27)18-6-4-17(21(29)12-18)13-36-24(39)16-5-7-22-15(10-16)8-9-34-22;1-27(2)25(40)37(17-5-7-22(33-3)19(11-17)28(30,31)32)26(41)38(27)18-12-20(29)23(35-13-18)14-36-24(39)16-4-6-21-15(10-16)8-9-34-21;1-27(2)25(37)34(17-7-9-21(30-3)19(28)11-17)26(38)35(27)18-6-4-16(20(29)12-18)13-31-24(36)15-5-8-22-23(10-15)33-14-32-22;1-26(2)24(40)37(17-9-18(27(29,30)31)22(32-3)33-12-17)25(41)38(26)16-6-4-15(19(28)10-16)11-34-23(39)14-5-7-20-21(8-14)36-13-35-20;1-17-13-20(8-9-23(17)29-2)32-25(35)27(10-4-11-27)33(26(32)36)21-7-6-18(22(28)14-21)16-31-24(34)19-5-3-12-30-15-19/h4-14,32H,15H2,1-2H3,(H,33,36);4-12,14H,13H2,1-2H3,(H,34,39)(H,35,36);4-12,14,34H,13H2,1-2H3,(H,36,39);4-13,34H,14H2,1-2H3,(H,36,39);4-12,14H,13H2,1-2H3,(H,31,36)(H,32,33);4-10,12-13H,11H2,1-2H3,(H,34,39)(H,35,36);3,5-9,12-15H,4,10-11,16H2,1H3,(H,31,34)
InChIKeyNBFOOSUZUKSWSA-UHFFFAOYSA-N
XLogP41.05
TPSA584.04 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003915.87
LogP ≤ 541.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Analyze N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide?
The IUPAC name of N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide (CID 159730940) is N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide?
The canonical SMILES for N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5[nH]ccc5c4)c(F)c3)C2=S)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5nc[nH]c5c4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5nc[nH]c5c4)c(F)c3)C2=S)cc1Cl.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3cnc(CNC(=O)c4ccc5[nH]ccc5c4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(CNC(=O)c4cccnc4)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5[nH]ccc5c4)c(F)c3)C2=S)cc1C(F)(F)F.[C-]#[N+]c1ncc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4ccc5nc[nH]c5c4)c(F)c3)C2=S)cc1C(F)(F)F.
What is the InChIKey of N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide?
The InChIKey is NBFOOSUZUKSWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN5O2S.3C28H20F4N6O2S.C27H20ClFN6O2S.C27H19F4N7O2S.C27H22FN5O2S/c1-28(2)26(37)34(19-7-9-24(31-3)21(29)13-19)27(38)35(28)20-6-4-18(22(30)14-20)15-33-25(36)17-5-8-23-16(12-17)10-11-32-23;1-27(2)25(40)37(17-7-9-21(33-3)19(11-17)28(30,31)32)26(41)38(27)18-6-4-16(20(29)12-18)13-34-24(39)15-5-8-22-23(10-15)36-14-35-22;1-27(2)25(40)37(19-11-20(28(30,31)32)23(33-3)35-14-19)26(41)38(27)18-6-4-17(21(29)12-18)13-36-24(39)16-5-7-22-15(10-16)8-9-34-22;1-27(2)25(40)37(17-5-7-22(33-3)19(11-17)28(30,31)32)26(41)38(27)18-12-20(29)23(35-13-18)14-36-24(39)16-4-6-21-15(10-16)8-9-34-21;1-27(2)25(37)34(17-7-9-21(30-3)19(28)11-17)26(38)35(27)18-6-4-16(20(29)12-18)13-31-24(36)15-5-8-22-23(10-15)33-14-32-22;1-26(2)24(40)37(17-9-18(27(29,30)31)22(32-3)33-12-17)25(41)38(26)16-6-4-15(19(28)10-16)11-34-23(39)14-5-7-20-21(8-14)36-13-35-20;1-17-13-20(8-9-23(17)29-2)32-25(35)27(10-4-11-27)33(26(32)36)21-7-6-18(22(28)14-21)16-31-24(34)19-5-3-12-30-15-19/h4-14,32H,15H2,1-2H3,(H,33,36);4-12,14H,13H2,1-2H3,(H,34,39)(H,35,36);4-12,14,34H,13H2,1-2H3,(H,36,39);4-13,34H,14H2,1-2H3,(H,36,39);4-12,14H,13H2,1-2H3,(H,31,36)(H,32,33);4-10,12-13H,11H2,1-2H3,(H,34,39)(H,35,36);3,5-9,12-15H,4,10-11,16H2,1H3,(H,31,34).
What are the key properties of N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide?
N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide has a molecular weight of 3915.87 g/mol, XLogP of 41.05, 35 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[4-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[7-(4-isocyano-3-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]methyl]pyridine-3-carboxamide;N-[[2-fluoro-4-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[3-fluoro-5-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-pyridinyl]methyl]-1H-indole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-3H-benzimidazole-5-carboxamide;N-[[2-fluoro-4-[3-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 159730940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).