3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide

C32H35N5OS — CID 46942685

IUPAC3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide
SMILESCCc1nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cn2c1N(C)Cc1cc2ccccc2s1
InChIInChI=1S/C32H35N5OS/c1-3-28-32(35(2)22-27-19-24-11-7-8-12-29(24)39-27)37-21-25(13-14-30(37)34-28)31(38)33-26-15-17-36(18-16-26)20-23-9-5-4-6-10-23/h4-14,19,21,26H,3,15-18,20,22H2,1-2H3,(H,33,38)
InChIKeyQCPKDNFHSPNEEC-UHFFFAOYSA-N
MW537.73 g/mol
LogP6.14
Rot. Bonds8

About 3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide

3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide (PubChem CID 46942685) has the molecular formula C32H35N5OS and a molecular weight of 537.73 g/mol. Its IUPAC name is 3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide
PubChem CID46942685
Molecular FormulaC32H35N5OS
Molecular Weight537.73 g/mol
Exact Mass537.26
IUPAC Name3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide
SMILESCCc1nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cn2c1N(C)Cc1cc2ccccc2s1
InChIInChI=1S/C32H35N5OS/c1-3-28-32(35(2)22-27-19-24-11-7-8-12-29(24)39-27)37-21-25(13-14-30(37)34-28)31(38)33-26-15-17-36(18-16-26)20-23-9-5-4-6-10-23/h4-14,19,21,26H,3,15-18,20,22H2,1-2H3,(H,33,38)
InChIKeyQCPKDNFHSPNEEC-UHFFFAOYSA-N
XLogP6.14
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.73
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide?
The IUPAC name of 3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide (CID 46942685) is 3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide?
The canonical SMILES for 3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide is CCc1nc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cn2c1N(C)Cc1cc2ccccc2s1.
What is the InChIKey of 3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide?
The InChIKey is QCPKDNFHSPNEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5OS/c1-3-28-32(35(2)22-27-19-24-11-7-8-12-29(24)39-27)37-21-25(13-14-30(37)34-28)31(38)33-26-15-17-36(18-16-26)20-23-9-5-4-6-10-23/h4-14,19,21,26H,3,15-18,20,22H2,1-2H3,(H,33,38).
What are the key properties of 3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide?
3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide has a molecular weight of 537.73 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-2-ylmethyl(methyl)amino]-N-(1-benzylpiperidin-4-yl)-2-ethylimidazo[1,2-a]pyridine-6-carboxamide is sourced from PubChem (CID 46942685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).