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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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).