N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide

C31H47N5OS — CID 25218322

IUPACN,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(NCc3ccsc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C31H47N5OS/c1-24(2)11-18-35(19-12-25(3)4)30(37)27-9-10-28-29(21-27)36(17-8-16-34-14-6-5-7-15-34)31(33-28)32-22-26-13-20-38-23-26/h9-10,13,20-21,23-25H,5-8,11-12,14-19,22H2,1-4H3,(H,32,33)
InChIKeyPZSRGUUVCYHWTN-UHFFFAOYSA-N
MW537.82 g/mol
LogP7.12
Rot. Bonds14

About N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide

N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide (PubChem CID 25218322) has the molecular formula C31H47N5OS and a molecular weight of 537.82 g/mol. Its IUPAC name is N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide
PubChem CID25218322
Molecular FormulaC31H47N5OS
Molecular Weight537.82 g/mol
Exact Mass537.35
IUPAC NameN,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(NCc3ccsc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C31H47N5OS/c1-24(2)11-18-35(19-12-25(3)4)30(37)27-9-10-28-29(21-27)36(17-8-16-34-14-6-5-7-15-34)31(33-28)32-22-26-13-20-38-23-26/h9-10,13,20-21,23-25H,5-8,11-12,14-19,22H2,1-4H3,(H,32,33)
InChIKeyPZSRGUUVCYHWTN-UHFFFAOYSA-N
XLogP7.12
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide?
The IUPAC name of N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide (CID 25218322) is N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide.
What is the SMILES notation for N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide?
The canonical SMILES for N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(NCc3ccsc3)n(CCCN3CCCCC3)c2c1.
What is the InChIKey of N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide?
The InChIKey is PZSRGUUVCYHWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5OS/c1-24(2)11-18-35(19-12-25(3)4)30(37)27-9-10-28-29(21-27)36(17-8-16-34-14-6-5-7-15-34)31(33-28)32-22-26-13-20-38-23-26/h9-10,13,20-21,23-25H,5-8,11-12,14-19,22H2,1-4H3,(H,32,33).
What are the key properties of N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide?
N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide has a molecular weight of 537.82 g/mol, XLogP of 7.12, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide is sourced from PubChem (CID 25218322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).