N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid

C189H152N30O17S15 — CID 158146581

IUPACN-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc(-c3cccc(-c4ccc(CN)cc4)c3)cs2)cc1.COC(=O)c1ccc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1.COc1ncc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cn1.CSc1ncccc1C(=O)Nc1nc(-c2cccc(-c3ccc(C(=O)O)cc3)c2)cs1.CSc1ncccc1C(=O)Nc1nc(-c2cccc(-c3ccc(C(N)=O)cc3)c2)cs1.CSc1ncccc1C(=O)Nc1nc(-c2cccc(-c3ccc(CN)cc3)c2)cs1.[C-]#[N+]c1ccc(-c2cc(C(=O)OC)cc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1.[C-]#[N+]c1ccc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1O
InChIInChI=1S/C27H27N3OS.C25H18N4O3S2.C24H19N3O3S2.C23H16N4O2S2.C23H18N4O2S2.C23H20N4OS2.C23H17N3O3S2.C21H17N5O2S2/c1-27(2,3)23-13-11-20(12-14-23)25(31)30-26-29-24(17-32-26)22-6-4-5-21(15-22)19-9-7-18(16-28)8-10-19;1-26-19-8-6-15(7-9-19)16-11-17(13-18(12-16)24(31)32-2)21-14-34-25(28-21)29-22(30)20-5-4-10-27-23(20)33-3;1-30-23(29)16-10-8-15(9-11-16)17-5-3-6-18(13-17)20-14-32-24(26-20)27-21(28)19-7-4-12-25-22(19)31-2;1-24-18-9-8-15(12-20(18)28)14-5-3-6-16(11-14)19-13-31-23(26-19)27-21(29)17-7-4-10-25-22(17)30-2;1-30-22-18(6-3-11-25-22)21(29)27-23-26-19(13-31-23)17-5-2-4-16(12-17)14-7-9-15(10-8-14)20(24)28;1-29-22-19(6-3-11-25-22)21(28)27-23-26-20(14-30-23)18-5-2-4-17(12-18)16-9-7-15(13-24)8-10-16;1-30-21-18(6-3-11-24-21)20(27)26-23-25-19(13-31-23)17-5-2-4-16(12-17)14-7-9-15(10-8-14)22(28)29;1-28-20-23-10-15(11-24-20)13-5-3-6-14(9-13)17-12-30-21(25-17)26-18(27)16-7-4-8-22-19(16)29-2/h4-15,17H,16,28H2,1-3H3,(H,29,30,31);4-14H,2-3H3,(H,28,29,30);3-14H,1-2H3,(H,26,27,28);3-13,28H,2H3,(H,26,27,29);2-13H,1H3,(H2,24,28)(H,26,27,29);2-12,14H,13,24H2,1H3,(H,26,27,28);2-13H,1H3,(H,28,29)(H,25,26,27);3-12H,1-2H3,(H,25,26,27)
InChIKeyFUPAFFMWDDUYIJ-UHFFFAOYSA-N
MW3596.49 g/mol
LogP44.84
Rot. Bonds46

About N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid

N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid (PubChem CID 158146581) has the molecular formula C189H152N30O17S15 and a molecular weight of 3596.49 g/mol. Its IUPAC name is N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid.

Molecular Properties

Compound NameN-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid
PubChem CID158146581
Molecular FormulaC189H152N30O17S15
Molecular Weight3596.49 g/mol
Exact Mass3592.78
IUPAC NameN-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc(-c3cccc(-c4ccc(CN)cc4)c3)cs2)cc1.COC(=O)c1ccc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1.COc1ncc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cn1.CSc1ncccc1C(=O)Nc1nc(-c2cccc(-c3ccc(C(=O)O)cc3)c2)cs1.CSc1ncccc1C(=O)Nc1nc(-c2cccc(-c3ccc(C(N)=O)cc3)c2)cs1.CSc1ncccc1C(=O)Nc1nc(-c2cccc(-c3ccc(CN)cc3)c2)cs1.[C-]#[N+]c1ccc(-c2cc(C(=O)OC)cc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1.[C-]#[N+]c1ccc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1O
InChIInChI=1S/C27H27N3OS.C25H18N4O3S2.C24H19N3O3S2.C23H16N4O2S2.C23H18N4O2S2.C23H20N4OS2.C23H17N3O3S2.C21H17N5O2S2/c1-27(2,3)23-13-11-20(12-14-23)25(31)30-26-29-24(17-32-26)22-6-4-5-21(15-22)19-9-7-18(16-28)8-10-19;1-26-19-8-6-15(7-9-19)16-11-17(13-18(12-16)24(31)32-2)21-14-34-25(28-21)29-22(30)20-5-4-10-27-23(20)33-3;1-30-23(29)16-10-8-15(9-11-16)17-5-3-6-18(13-17)20-14-32-24(26-20)27-21(28)19-7-4-12-25-22(19)31-2;1-24-18-9-8-15(12-20(18)28)14-5-3-6-16(11-14)19-13-31-23(26-19)27-21(29)17-7-4-10-25-22(17)30-2;1-30-22-18(6-3-11-25-22)21(29)27-23-26-19(13-31-23)17-5-2-4-16(12-17)14-7-9-15(10-8-14)20(24)28;1-29-22-19(6-3-11-25-22)21(28)27-23-26-20(14-30-23)18-5-2-4-17(12-18)16-9-7-15(13-24)8-10-16;1-30-21-18(6-3-11-24-21)20(27)26-23-25-19(13-31-23)17-5-2-4-16(12-17)14-7-9-15(10-8-14)22(28)29;1-28-20-23-10-15(11-24-20)13-5-3-6-14(9-13)17-12-30-21(25-17)26-18(27)16-7-4-8-22-19(16)29-2/h4-15,17H,16,28H2,1-3H3,(H,29,30,31);4-14H,2-3H3,(H,28,29,30);3-14H,1-2H3,(H,26,27,28);3-13,28H,2H3,(H,26,27,29);2-13H,1H3,(H2,24,28)(H,26,27,29);2-12,14H,13,24H2,1H3,(H,26,27,28);2-13H,1H3,(H,28,29)(H,25,26,27);3-12H,1-2H3,(H,25,26,27)
InChIKeyFUPAFFMWDDUYIJ-UHFFFAOYSA-N
XLogP44.84
TPSA675.14 Ų
H-Bond Donors13
H-Bond Acceptors50
Rotatable Bonds46
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003596.49
LogP ≤ 544.84
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid with MolForge

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Related Compounds

4-tert-butyl-N-[4-[3-(4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]benzamide;N-[4-[3-(3-cyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;3,5-difluoro-N-[4-[3-(4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-4-methoxybenzamide;2-(1-fluoroethylsulfanyl)-N-[4-[3-(4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide;N-[4-[3-(4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylpyridine-3-carboxamide;N-[4-[3-(4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;2-methylsulfanyl-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide;2-methylsulfanyl-N-[4-(3-pyridin-2-ylphenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 157141438
N-[4-[3-(4-acetylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoic acid;N-[4-[5-(4-isocyanophenyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 160096040
N-[4-[3-(4-acetylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;5-tert-butyl-N-[4-[3-(4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide;N-[4-(3-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoic acid;N-[4-[5-(4-isocyanophenyl)-3-pyridinyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;2-methylsulfanyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 161212258

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid?
The IUPAC name of N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid (CID 158146581) is N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid.
What is the SMILES notation for N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid?
The canonical SMILES for N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid is CC(C)(C)c1ccc(C(=O)Nc2nc(-c3cccc(-c4ccc(CN)cc4)c3)cs2)cc1.COC(=O)c1ccc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1.COc1ncc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cn1.CSc1ncccc1C(=O)Nc1nc(-c2cccc(-c3ccc(C(=O)O)cc3)c2)cs1.CSc1ncccc1C(=O)Nc1nc(-c2cccc(-c3ccc(C(N)=O)cc3)c2)cs1.CSc1ncccc1C(=O)Nc1nc(-c2cccc(-c3ccc(CN)cc3)c2)cs1.[C-]#[N+]c1ccc(-c2cc(C(=O)OC)cc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1.[C-]#[N+]c1ccc(-c2cccc(-c3csc(NC(=O)c4cccnc4SC)n3)c2)cc1O.
What is the InChIKey of N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid?
The InChIKey is FUPAFFMWDDUYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3OS.C25H18N4O3S2.C24H19N3O3S2.C23H16N4O2S2.C23H18N4O2S2.C23H20N4OS2.C23H17N3O3S2.C21H17N5O2S2/c1-27(2,3)23-13-11-20(12-14-23)25(31)30-26-29-24(17-32-26)22-6-4-5-21(15-22)19-9-7-18(16-28)8-10-19;1-26-19-8-6-15(7-9-19)16-11-17(13-18(12-16)24(31)32-2)21-14-34-25(28-21)29-22(30)20-5-4-10-27-23(20)33-3;1-30-23(29)16-10-8-15(9-11-16)17-5-3-6-18(13-17)20-14-32-24(26-20)27-21(28)19-7-4-12-25-22(19)31-2;1-24-18-9-8-15(12-20(18)28)14-5-3-6-16(11-14)19-13-31-23(26-19)27-21(29)17-7-4-10-25-22(17)30-2;1-30-22-18(6-3-11-25-22)21(29)27-23-26-19(13-31-23)17-5-2-4-16(12-17)14-7-9-15(10-8-14)20(24)28;1-29-22-19(6-3-11-25-22)21(28)27-23-26-20(14-30-23)18-5-2-4-17(12-18)16-9-7-15(13-24)8-10-16;1-30-21-18(6-3-11-24-21)20(27)26-23-25-19(13-31-23)17-5-2-4-16(12-17)14-7-9-15(10-8-14)22(28)29;1-28-20-23-10-15(11-24-20)13-5-3-6-14(9-13)17-12-30-21(25-17)26-18(27)16-7-4-8-22-19(16)29-2/h4-15,17H,16,28H2,1-3H3,(H,29,30,31);4-14H,2-3H3,(H,28,29,30);3-14H,1-2H3,(H,26,27,28);3-13,28H,2H3,(H,26,27,29);2-13H,1H3,(H2,24,28)(H,26,27,29);2-12,14H,13,24H2,1H3,(H,26,27,28);2-13H,1H3,(H,28,29)(H,25,26,27);3-12H,1-2H3,(H,25,26,27).
What are the key properties of N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid?
N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid has a molecular weight of 3596.49 g/mol, XLogP of 44.84, 46 rotatable bonds, 13 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-4-tert-butylbenzamide;N-[4-[3-[4-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(4-carbamoylphenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(3-hydroxy-4-isocyanophenyl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;N-[4-[3-(2-methoxypyrimidin-5-yl)phenyl]-1,3-thiazol-2-yl]-2-methylsulfanylpyridine-3-carboxamide;methyl 3-(4-isocyanophenyl)-5-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate;methyl 4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoate;4-[3-[2-[(2-methylsulfanylpyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]phenyl]benzoic acid is sourced from PubChem (CID 158146581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).