2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide

C31H41N5OS — CID 56600926

IUPAC2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccc2nc(-c3csc4ccccc34)n(CCCN3CCCCC3)c2n1
InChIInChI=1S/C31H41N5OS/c1-3-5-20-35(21-6-4-2)31(37)27-16-15-26-30(33-27)36(22-12-19-34-17-10-7-11-18-34)29(32-26)25-23-38-28-14-9-8-13-24(25)28/h8-9,13-16,23H,3-7,10-12,17-22H2,1-2H3
InChIKeyYSXYMDFIIWUXAQ-UHFFFAOYSA-N
MW531.77 g/mol
LogP7.23
Rot. Bonds12

About 2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide

2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 56600926) has the molecular formula C31H41N5OS and a molecular weight of 531.77 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide
PubChem CID56600926
Molecular FormulaC31H41N5OS
Molecular Weight531.77 g/mol
Exact Mass531.30
IUPAC Name2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccc2nc(-c3csc4ccccc34)n(CCCN3CCCCC3)c2n1
InChIInChI=1S/C31H41N5OS/c1-3-5-20-35(21-6-4-2)31(37)27-16-15-26-30(33-27)36(22-12-19-34-17-10-7-11-18-34)29(32-26)25-23-38-28-14-9-8-13-24(25)28/h8-9,13-16,23H,3-7,10-12,17-22H2,1-2H3
InChIKeyYSXYMDFIIWUXAQ-UHFFFAOYSA-N
XLogP7.23
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.77
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide (CID 56600926) is 2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide is CCCCN(CCCC)C(=O)c1ccc2nc(-c3csc4ccccc34)n(CCCN3CCCCC3)c2n1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is YSXYMDFIIWUXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5OS/c1-3-5-20-35(21-6-4-2)31(37)27-16-15-26-30(33-27)36(22-12-19-34-17-10-7-11-18-34)29(32-26)25-23-38-28-14-9-8-13-24(25)28/h8-9,13-16,23H,3-7,10-12,17-22H2,1-2H3.
What are the key properties of 2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide?
2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 531.77 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-N,N-dibutyl-3-(3-piperidin-1-ylpropyl)imidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 56600926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).