4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide

C22H32N4O3S — CID 86882077

IUPAC4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide
SMILESO=C(CNC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)N1CCc2sccc2C1
InChIInChI=1S/C22H32N4O3S/c27-20(26-13-7-19-18(16-26)8-14-30-19)15-23-22(29)25-11-5-17(6-12-25)21(28)24-9-3-1-2-4-10-24/h8,14,17H,1-7,9-13,15-16H2,(H,23,29)
InChIKeyXROBRMVOKFMRGD-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.46
Rot. Bonds3

About 4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide

4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 86882077) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide
PubChem CID86882077
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide
SMILESO=C(CNC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)N1CCc2sccc2C1
InChIInChI=1S/C22H32N4O3S/c27-20(26-13-7-19-18(16-26)8-14-30-19)15-23-22(29)25-11-5-17(6-12-25)21(28)24-9-3-1-2-4-10-24/h8,14,17H,1-7,9-13,15-16H2,(H,23,29)
InChIKeyXROBRMVOKFMRGD-UHFFFAOYSA-N
XLogP2.46
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclohexylamino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 43388465
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(2-methylcyclopentyl)amino]ethanone
CID 55171470
N-cyclopropyl-1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperidine-3-carboxamide
CID 49351109
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119700093
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-pyrrolidin-1-ylethylamino)ethanone
CID 60711035
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 18228022
4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethylpiperazine-1-carboxamide
CID 86915991
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-hydroxy-2-phenylacetamide
CID 111537774
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperazin-1-yl]butane-1,4-dione
CID 86890818
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(3-methylcyclohexyl)ethyl]urea
CID 86960109
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 56812849
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[(4-ethylcyclohexyl)amino]ethanone
CID 61469938

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide (CID 86882077) is 4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide is O=C(CNC(=O)N1CCC(C(=O)N2CCCCCC2)CC1)N1CCc2sccc2C1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide?
The InChIKey is XROBRMVOKFMRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c27-20(26-13-7-19-18(16-26)8-14-30-19)15-23-22(29)25-11-5-17(6-12-25)21(28)24-9-3-1-2-4-10-24/h8,14,17H,1-7,9-13,15-16H2,(H,23,29).
What are the key properties of 4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide?
4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 86882077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).