N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C29H42N4OS — CID 58770898

IUPACN,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)c1ccc2nc(Cc3cccs3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C29H42N4OS/c1-22(2)20-32(21-23(3)4)29(34)24-11-12-26-27(18-24)33(16-9-15-31-13-6-5-7-14-31)28(30-26)19-25-10-8-17-35-25/h8,10-12,17-18,22-23H,5-7,9,13-16,19-21H2,1-4H3
InChIKeyITDSKTMQPOYWFM-UHFFFAOYSA-N
MW494.75 g/mol
LogP6.32
Rot. Bonds11

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

N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 58770898) has the molecular formula C29H42N4OS and a molecular weight of 494.75 g/mol. Its IUPAC name is N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID58770898
Molecular FormulaC29H42N4OS
Molecular Weight494.75 g/mol
Exact Mass494.31
IUPAC NameN,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCC(C)CN(CC(C)C)C(=O)c1ccc2nc(Cc3cccs3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C29H42N4OS/c1-22(2)20-32(21-23(3)4)29(34)24-11-12-26-27(18-24)33(16-9-15-31-13-6-5-7-14-31)28(30-26)19-25-10-8-17-35-25/h8,10-12,17-18,22-23H,5-7,9,13-16,19-21H2,1-4H3
InChIKeyITDSKTMQPOYWFM-UHFFFAOYSA-N
XLogP6.32
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 58770898) is N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CC(C)CN(CC(C)C)C(=O)c1ccc2nc(Cc3cccs3)n(CCCN3CCCCC3)c2c1.
What is the InChIKey of N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is ITDSKTMQPOYWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4OS/c1-22(2)20-32(21-23(3)4)29(34)24-11-12-26-27(18-24)33(16-9-15-31-13-6-5-7-14-31)28(30-26)19-25-10-8-17-35-25/h8,10-12,17-18,22-23H,5-7,9,13-16,19-21H2,1-4H3.
What are the key properties of N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 494.75 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methylpropyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 58770898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).