1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C18H24N2O2S — CID 42644831

IUPAC1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cc(C(=O)N3CCCCCC3)cs2)CC1
InChIInChI=1S/C18H24N2O2S/c1-14(21)19-10-6-15(7-11-19)17-12-16(13-23-17)18(22)20-8-4-2-3-5-9-20/h6,12-13H,2-5,7-11H2,1H3
InChIKeyUMMVYJIQLFQRNL-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.40
Rot. Bonds2

About 1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 42644831) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID42644831
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cc(C(=O)N3CCCCCC3)cs2)CC1
InChIInChI=1S/C18H24N2O2S/c1-14(21)19-10-6-15(7-11-19)17-12-16(13-23-17)18(22)20-8-4-2-3-5-9-20/h6,12-13H,2-5,7-11H2,1H3
InChIKeyUMMVYJIQLFQRNL-UHFFFAOYSA-N
XLogP3.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-ethoxycarbonylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59542587
1-[4-[5-(piperidine-1-carbonyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109102845
4-(azocane-1-carbonyl)thiophene-2-sulfonyl chloride
CID 65372779
4-(piperidine-1-carbonyl)thiophene-2-sulfonamide
CID 51270491
1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154320676
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
[5-(azepan-1-ylsulfonyl)thiophen-3-yl]-piperidin-1-ylmethanone
CID 50777756
4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridazine-3,6-dione
CID 162482077
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
azocan-1-yl-(3,5-difluorophenyl)methanone
CID 86976941
1-acetyl-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 131086113
5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67525414

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 42644831) is 1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(c2cc(C(=O)N3CCCCCC3)cs2)CC1.
What is the InChIKey of 1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is UMMVYJIQLFQRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-14(21)19-10-6-15(7-11-19)17-12-16(13-23-17)18(22)20-8-4-2-3-5-9-20/h6,12-13H,2-5,7-11H2,1H3.
What are the key properties of 1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 332.47 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(azepane-1-carbonyl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 42644831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).