N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C35H46N6O2S — CID 90087426

IUPACN-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCN(Cc4ccncc4)CC3)ccc21
InChIInChI=1S/C35H46N6O2S/c1-5-28(6-2)41-32-10-9-26(21-30(32)38-33(41)22-29-8-7-19-44-29)34(42)39-31(20-24(3)4)35(43)37-27-13-17-40(18-14-27)23-25-11-15-36-16-12-25/h7-12,15-16,19,21,24,27-28,31H,5-6,13-14,17-18,20,22-23H2,1-4H3,(H,37,43)(H,39,42)/t31-/m0/s1
InChIKeyPFXROVUVMLADIY-HKBQPEDESA-N
MW614.86 g/mol
LogP6.37
Rot. Bonds13

About N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90087426) has the molecular formula C35H46N6O2S and a molecular weight of 614.86 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90087426
Molecular FormulaC35H46N6O2S
Molecular Weight614.86 g/mol
Exact Mass614.34
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCN(Cc4ccncc4)CC3)ccc21
InChIInChI=1S/C35H46N6O2S/c1-5-28(6-2)41-32-10-9-26(21-30(32)38-33(41)22-29-8-7-19-44-29)34(42)39-31(20-24(3)4)35(43)37-27-13-17-40(18-14-27)23-25-11-15-36-16-12-25/h7-12,15-16,19,21,24,27-28,31H,5-6,13-14,17-18,20,22-23H2,1-4H3,(H,37,43)(H,39,42)/t31-/m0/s1
InChIKeyPFXROVUVMLADIY-HKBQPEDESA-N
XLogP6.37
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.86
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 90087426) is N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NC3CCN(Cc4ccncc4)CC3)ccc21.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is PFXROVUVMLADIY-HKBQPEDESA-N. The full InChI is InChI=1S/C35H46N6O2S/c1-5-28(6-2)41-32-10-9-26(21-30(32)38-33(41)22-29-8-7-19-44-29)34(42)39-31(20-24(3)4)35(43)37-27-13-17-40(18-14-27)23-25-11-15-36-16-12-25/h7-12,15-16,19,21,24,27-28,31H,5-6,13-14,17-18,20,22-23H2,1-4H3,(H,37,43)(H,39,42)/t31-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 614.86 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90087426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).