4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide

C32H42N6O2S — CID 118476191

IUPAC4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(n2c(NCc3ccc4ccsc4c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C32H42N6O2S/c1-22(2)35-31(39)25-8-10-26(11-9-25)38-28-19-30(40-16-15-37-13-4-3-5-14-37)33-21-27(28)36-32(38)34-20-23-6-7-24-12-17-41-29(24)18-23/h6-7,12,17-19,21-22,25-26H,3-5,8-11,13-16,20H2,1-2H3,(H,34,36)(H,35,39)
InChIKeyCAFIWFJHIWOHJF-UHFFFAOYSA-N
MW574.80 g/mol
LogP6.38
Rot. Bonds10

About 4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide

4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 118476191) has the molecular formula C32H42N6O2S and a molecular weight of 574.80 g/mol. Its IUPAC name is 4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID118476191
Molecular FormulaC32H42N6O2S
Molecular Weight574.80 g/mol
Exact Mass574.31
IUPAC Name4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(n2c(NCc3ccc4ccsc4c3)nc3cnc(OCCN4CCCCC4)cc32)CC1
InChIInChI=1S/C32H42N6O2S/c1-22(2)35-31(39)25-8-10-26(11-9-25)38-28-19-30(40-16-15-37-13-4-3-5-14-37)33-21-27(28)36-32(38)34-20-23-6-7-24-12-17-41-29(24)18-23/h6-7,12,17-19,21-22,25-26H,3-5,8-11,13-16,20H2,1-2H3,(H,34,36)(H,35,39)
InChIKeyCAFIWFJHIWOHJF-UHFFFAOYSA-N
XLogP6.38
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.80
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide (CID 118476191) is 4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCC(n2c(NCc3ccc4ccsc4c3)nc3cnc(OCCN4CCCCC4)cc32)CC1.
What is the InChIKey of 4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is CAFIWFJHIWOHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O2S/c1-22(2)35-31(39)25-8-10-26(11-9-25)38-28-19-30(40-16-15-37-13-4-3-5-14-37)33-21-27(28)36-32(38)34-20-23-6-7-24-12-17-41-29(24)18-23/h6-7,12,17-19,21-22,25-26H,3-5,8-11,13-16,20H2,1-2H3,(H,34,36)(H,35,39).
What are the key properties of 4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide?
4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 574.80 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzothiophen-6-ylmethylamino)-6-(2-piperidin-1-ylethoxy)imidazo[4,5-c]pyridin-1-yl]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 118476191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).