N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide

C89H79F4N13O12S6 — CID 88919765

IUPACN-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(F)ccc1S(=O)(=O)c1ccc(CNC=O)cc1.O=C(NCc1ccc(S(=O)(=O)c2cccc(N3CCCCC3)c2)cc1)c1ccc2nc(N3C=c4sc(C(=O)NCc5ccc(S(=O)(=O)c6ccc7nc(C(F)(F)F)cn7c6)cc5)cc4=CC3)sc2c1.O=C(NCc1ccc(S(=O)(=O)c2cccc(N3CCCCC3)c2)cc1)c1cnc2nccn2c1
InChIInChI=1S/C49H40F3N7O6S4.C25H25N5O3S.C15H14FNO3S/c50-49(51,52)44-30-59-28-39(16-18-45(59)56-44)69(64,65)37-14-9-32(10-15-37)27-54-47(61)42-23-33-19-22-58(29-43(33)66-42)48-55-40-17-11-34(24-41(40)67-48)46(60)53-26-31-7-12-36(13-8-31)68(62,63)38-6-4-5-35(25-38)57-20-2-1-3-21-57;31-24(20-17-28-25-26-11-14-30(25)18-20)27-16-19-7-9-22(10-8-19)34(32,33)23-6-4-5-21(15-23)29-12-2-1-3-13-29;1-11-8-13(16)4-7-15(11)21(19,20)14-5-2-12(3-6-14)9-17-10-18/h4-19,23-25,28-30H,1-3,20-22,26-27H2,(H,53,60)(H,54,61);4-11,14-15,17-18H,1-3,12-13,16H2,(H,27,31);2-8,10H,9H2,1H3,(H,17,18)
InChIKeyVWTWEMZUPWNMNJ-UHFFFAOYSA-N
MW1791.08 g/mol
LogP13.27
Rot. Bonds23

About N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide

N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 88919765) has the molecular formula C89H79F4N13O12S6 and a molecular weight of 1791.08 g/mol. Its IUPAC name is N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID88919765
Molecular FormulaC89H79F4N13O12S6
Molecular Weight1791.08 g/mol
Exact Mass1789.42
IUPAC NameN-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide
SMILESCc1cc(F)ccc1S(=O)(=O)c1ccc(CNC=O)cc1.O=C(NCc1ccc(S(=O)(=O)c2cccc(N3CCCCC3)c2)cc1)c1ccc2nc(N3C=c4sc(C(=O)NCc5ccc(S(=O)(=O)c6ccc7nc(C(F)(F)F)cn7c6)cc5)cc4=CC3)sc2c1.O=C(NCc1ccc(S(=O)(=O)c2cccc(N3CCCCC3)c2)cc1)c1cnc2nccn2c1
InChIInChI=1S/C49H40F3N7O6S4.C25H25N5O3S.C15H14FNO3S/c50-49(51,52)44-30-59-28-39(16-18-45(59)56-44)69(64,65)37-14-9-32(10-15-37)27-54-47(61)42-23-33-19-22-58(29-43(33)66-42)48-55-40-17-11-34(24-41(40)67-48)46(60)53-26-31-7-12-36(13-8-31)68(62,63)38-6-4-5-35(25-38)57-20-2-1-3-21-57;31-24(20-17-28-25-26-11-14-30(25)18-20)27-16-19-7-9-22(10-8-19)34(32,33)23-6-4-5-21(15-23)29-12-2-1-3-13-29;1-11-8-13(16)4-7-15(11)21(19,20)14-5-2-12(3-6-14)9-17-10-18/h4-19,23-25,28-30H,1-3,20-22,26-27H2,(H,53,60)(H,54,61);4-11,14-15,17-18H,1-3,12-13,16H2,(H,27,31);2-8,10H,9H2,1H3,(H,17,18)
InChIKeyVWTWEMZUPWNMNJ-UHFFFAOYSA-N
XLogP13.27
TPSA323.06 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001791.08
LogP ≤ 513.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide (CID 88919765) is N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide is Cc1cc(F)ccc1S(=O)(=O)c1ccc(CNC=O)cc1.O=C(NCc1ccc(S(=O)(=O)c2cccc(N3CCCCC3)c2)cc1)c1ccc2nc(N3C=c4sc(C(=O)NCc5ccc(S(=O)(=O)c6ccc7nc(C(F)(F)F)cn7c6)cc5)cc4=CC3)sc2c1.O=C(NCc1ccc(S(=O)(=O)c2cccc(N3CCCCC3)c2)cc1)c1cnc2nccn2c1.
What is the InChIKey of N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is VWTWEMZUPWNMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40F3N7O6S4.C25H25N5O3S.C15H14FNO3S/c50-49(51,52)44-30-59-28-39(16-18-45(59)56-44)69(64,65)37-14-9-32(10-15-37)27-54-47(61)42-23-33-19-22-58(29-43(33)66-42)48-55-40-17-11-34(24-41(40)67-48)46(60)53-26-31-7-12-36(13-8-31)68(62,63)38-6-4-5-35(25-38)57-20-2-1-3-21-57;31-24(20-17-28-25-26-11-14-30(25)18-20)27-16-19-7-9-22(10-8-19)34(32,33)23-6-4-5-21(15-23)29-12-2-1-3-13-29;1-11-8-13(16)4-7-15(11)21(19,20)14-5-2-12(3-6-14)9-17-10-18/h4-19,23-25,28-30H,1-3,20-22,26-27H2,(H,53,60)(H,54,61);4-11,14-15,17-18H,1-3,12-13,16H2,(H,27,31);2-8,10H,9H2,1H3,(H,17,18).
What are the key properties of N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide?
N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 1791.08 g/mol, XLogP of 13.27, 23 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluoro-2-methylphenyl)sulfonylphenyl]methyl]formamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide;N-[[4-(3-piperidin-1-ylphenyl)sulfonylphenyl]methyl]-2-[2-[[4-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfonylphenyl]methylcarbamoyl]-5H-thieno[2,3-c]pyridin-6-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 88919765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).