2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone

C18H25NO3S — CID 121191833

IUPAC2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone
SMILESO=C(CC1CCCC1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H25NO3S/c20-18(14-15-6-4-5-7-15)19-11-10-17(23(21,22)13-12-19)16-8-2-1-3-9-16/h1-3,8-9,15,17H,4-7,10-14H2
InChIKeyJVQOHJGOTXIRCK-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.96
Rot. Bonds3

About 2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone

2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone (PubChem CID 121191833) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone
PubChem CID121191833
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone
SMILESO=C(CC1CCCC1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C18H25NO3S/c20-18(14-15-6-4-5-7-15)19-11-10-17(23(21,22)13-12-19)16-8-2-1-3-9-16/h1-3,8-9,15,17H,4-7,10-14H2
InChIKeyJVQOHJGOTXIRCK-UHFFFAOYSA-N
XLogP2.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-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

2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 121191951
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone
CID 121021514
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 121191984
3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
CID 121191965
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone
CID 121192005
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 121191958
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one
CID 121192083
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121021523
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone (CID 121191833) is 2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone is O=C(CC1CCCC1)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is JVQOHJGOTXIRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c20-18(14-15-6-4-5-7-15)19-11-10-17(23(21,22)13-12-19)16-8-2-1-3-9-16/h1-3,8-9,15,17H,4-7,10-14H2.
What are the key properties of 2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone?
2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 335.47 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 121191833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).