3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide

C25H36N4OS — CID 58771091

IUPAC3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccsc3)n(CCCN)c2c1
InChIInChI=1S/C25H36N4OS/c1-18(2)8-13-28(14-9-19(3)4)25(30)20-6-7-22-23(16-20)29(12-5-11-26)24(27-22)21-10-15-31-17-21/h6-7,10,15-19H,5,8-9,11-14,26H2,1-4H3
InChIKeyMBQTXLWFEWXTHL-UHFFFAOYSA-N
MW440.66 g/mol
LogP5.65
Rot. Bonds11

About 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide

3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide (PubChem CID 58771091) has the molecular formula C25H36N4OS and a molecular weight of 440.66 g/mol. Its IUPAC name is 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide
PubChem CID58771091
Molecular FormulaC25H36N4OS
Molecular Weight440.66 g/mol
Exact Mass440.26
IUPAC Name3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccsc3)n(CCCN)c2c1
InChIInChI=1S/C25H36N4OS/c1-18(2)8-13-28(14-9-19(3)4)25(30)20-6-7-22-23(16-20)29(12-5-11-26)24(27-22)21-10-15-31-17-21/h6-7,10,15-19H,5,8-9,11-14,26H2,1-4H3
InChIKeyMBQTXLWFEWXTHL-UHFFFAOYSA-N
XLogP5.65
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylphenyl)-3-(3-aminopropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 58771124
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoyl)anilino]benzimidazole-5-carboxamide
CID 10031115
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-[4-(methylcarbamoylamino)anilino]benzimidazole-5-carboxamide;dihydrochloride
CID 10031401
2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 147811307
N,N-bis(3-methylbutyl)-2-(4-phenylmethoxyphenyl)-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 143059904
2-(1H-imidazol-5-yl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770958
3-(3-aminopropyl)-2-(4-tert-butylanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 59695064
3-butyl-2-[3-(methylamino)-3-oxopropyl]-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 143059829
3-butyl-2-[2-[formyl(methyl)amino]ethylamino]-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 142936690
3-(3-aminopropyl)-2-(4-methoxyanilino)-N,N-bis(2-methylpropyl)benzimidazole-5-carboxamide
CID 59695289
2-(4-acetylanilino)-3-(3-imidazol-1-ylpropyl)-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide
CID 59695235
2-cyclohexyl-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770902

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide?
The IUPAC name of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide (CID 58771091) is 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccsc3)n(CCCN)c2c1.
What is the InChIKey of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide?
The InChIKey is MBQTXLWFEWXTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4OS/c1-18(2)8-13-28(14-9-19(3)4)25(30)20-6-7-22-23(16-20)29(12-5-11-26)24(27-22)21-10-15-31-17-21/h6-7,10,15-19H,5,8-9,11-14,26H2,1-4H3.
What are the key properties of 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide?
3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide has a molecular weight of 440.66 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-N,N-bis(3-methylbutyl)-2-thiophen-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 58771091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).