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

C25H25NO4S — CID 121192005

IUPAC1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone
SMILESO=C(COc1ccc(-c2ccccc2)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C25H25NO4S/c27-25(19-30-23-13-11-21(12-14-23)20-7-3-1-4-8-20)26-16-15-24(31(28,29)18-17-26)22-9-5-2-6-10-22/h1-14,24H,15-19H2
InChIKeyRYIBHEGHSPYJFN-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.12
Rot. Bonds5

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

1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone (PubChem CID 121192005) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone
PubChem CID121192005
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone
SMILESO=C(COc1ccc(-c2ccccc2)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C25H25NO4S/c27-25(19-30-23-13-11-21(12-14-23)20-7-3-1-4-8-20)26-16-15-24(31(28,29)18-17-26)22-9-5-2-6-10-22/h1-14,24H,15-19H2
InChIKeyRYIBHEGHSPYJFN-UHFFFAOYSA-N
XLogP4.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)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-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 121191833
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-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone
CID 121191429
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
(E)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 121192090
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-phenylphenoxy)ethanone
CID 27233616
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-(4-phenylphenoxy)ethanone
CID 90591858
3-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 121191958
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone?
The IUPAC name of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone (CID 121192005) is 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone.
What is the SMILES notation for 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone?
The canonical SMILES for 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone is O=C(COc1ccc(-c2ccccc2)cc1)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone?
The InChIKey is RYIBHEGHSPYJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c27-25(19-30-23-13-11-21(12-14-23)20-7-3-1-4-8-20)26-16-15-24(31(28,29)18-17-26)22-9-5-2-6-10-22/h1-14,24H,15-19H2.
What are the key properties of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone?
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone has a molecular weight of 435.55 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-(4-phenylphenoxy)ethanone is sourced from PubChem (CID 121192005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).