N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C31H26N6O2S — CID 25070902

IUPACN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(CN2CCC(c3nc(C(=O)Nc4nc5ccc(C(=O)c6ccccc6)cc5[nH]4)cs3)CC2)cc1
InChIInChI=1S/C31H26N6O2S/c32-17-20-6-8-21(9-7-20)18-37-14-12-23(13-15-37)30-33-27(19-40-30)29(39)36-31-34-25-11-10-24(16-26(25)35-31)28(38)22-4-2-1-3-5-22/h1-11,16,19,23H,12-15,18H2,(H2,34,35,36,39)
InChIKeyLCGQAPBOFJFILZ-UHFFFAOYSA-N
MW546.66 g/mol
LogP5.75
Rot. Bonds7

About N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 25070902) has the molecular formula C31H26N6O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID25070902
Molecular FormulaC31H26N6O2S
Molecular Weight546.66 g/mol
Exact Mass546.18
IUPAC NameN-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(CN2CCC(c3nc(C(=O)Nc4nc5ccc(C(=O)c6ccccc6)cc5[nH]4)cs3)CC2)cc1
InChIInChI=1S/C31H26N6O2S/c32-17-20-6-8-21(9-7-20)18-37-14-12-23(13-15-37)30-33-27(19-40-30)29(39)36-31-34-25-11-10-24(16-26(25)35-31)28(38)22-4-2-1-3-5-22/h1-11,16,19,23H,12-15,18H2,(H2,34,35,36,39)
InChIKeyLCGQAPBOFJFILZ-UHFFFAOYSA-N
XLogP5.75
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 25070902) is N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is N#Cc1ccc(CN2CCC(c3nc(C(=O)Nc4nc5ccc(C(=O)c6ccccc6)cc5[nH]4)cs3)CC2)cc1.
What is the InChIKey of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is LCGQAPBOFJFILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2S/c32-17-20-6-8-21(9-7-20)18-37-14-12-23(13-15-37)30-33-27(19-40-30)29(39)36-31-34-25-11-10-24(16-26(25)35-31)28(38)22-4-2-1-3-5-22/h1-11,16,19,23H,12-15,18H2,(H2,34,35,36,39).
What are the key properties of N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 546.66 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 25070902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).