N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C30H43N5O2S — CID 126515340

IUPACN-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCCC(NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC)C(=O)NCCN1CCCCC1
InChIInChI=1S/C30H43N5O2S/c1-4-11-25(30(37)31-15-18-34-16-8-7-9-17-34)33-29(36)22-13-14-27-26(20-22)32-28(21-24-12-10-19-38-24)35(27)23(5-2)6-3/h10,12-14,19-20,23,25H,4-9,11,15-18,21H2,1-3H3,(H,31,37)(H,33,36)
InChIKeyMQVXLBLKMJDIBK-UHFFFAOYSA-N
MW537.77 g/mol
LogP5.55
Rot. Bonds13

About N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 126515340) has the molecular formula C30H43N5O2S and a molecular weight of 537.77 g/mol. Its IUPAC name is N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID126515340
Molecular FormulaC30H43N5O2S
Molecular Weight537.77 g/mol
Exact Mass537.31
IUPAC NameN-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCCC(NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC)C(=O)NCCN1CCCCC1
InChIInChI=1S/C30H43N5O2S/c1-4-11-25(30(37)31-15-18-34-16-8-7-9-17-34)33-29(36)22-13-14-27-26(20-22)32-28(21-24-12-10-19-38-24)35(27)23(5-2)6-3/h10,12-14,19-20,23,25H,4-9,11,15-18,21H2,1-3H3,(H,31,37)(H,33,36)
InChIKeyMQVXLBLKMJDIBK-UHFFFAOYSA-N
XLogP5.55
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 126515340) is N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCCC(NC(=O)c1ccc2c(c1)nc(Cc1cccs1)n2C(CC)CC)C(=O)NCCN1CCCCC1.
What is the InChIKey of N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is MQVXLBLKMJDIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O2S/c1-4-11-25(30(37)31-15-18-34-16-8-7-9-17-34)33-29(36)22-13-14-27-26(20-22)32-28(21-24-12-10-19-38-24)35(27)23(5-2)6-3/h10,12-14,19-20,23,25H,4-9,11,15-18,21H2,1-3H3,(H,31,37)(H,33,36).
What are the key properties of N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 537.77 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxo-1-(2-piperidin-1-ylethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 126515340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).