4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one

C14H18N2O2S — CID 107031205

IUPAC4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C(S)Cc2ccccc2)CCCN1
InChIInChI=1S/C14H18N2O2S/c17-13-10-16(8-4-7-15-13)14(18)12(19)9-11-5-2-1-3-6-11/h1-3,5-6,12,19H,4,7-10H2,(H,15,17)
InChIKeyRACGXWBEIWHSEQ-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.88
Rot. Bonds3

About 4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one

4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one (PubChem CID 107031205) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one
PubChem CID107031205
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C(S)Cc2ccccc2)CCCN1
InChIInChI=1S/C14H18N2O2S/c17-13-10-16(8-4-7-15-13)14(18)12(19)9-11-5-2-1-3-6-11/h1-3,5-6,12,19H,4,7-10H2,(H,15,17)
InChIKeyRACGXWBEIWHSEQ-UHFFFAOYSA-N
XLogP0.88
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
1-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107025926
1-(8-azaspiro[4.5]decan-8-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029334
7-(3-phenyl-2-sulfanylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 107031946
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107023213
1-(3-hydroxy-3-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107036046
3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one
CID 107029793
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029275
(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 104899074
2-[1-(3-phenyl-2-sulfanylpropanoyl)piperidin-4-yl]acetamide
CID 107026191
4-(4-phenoxybutanoyl)-1,4-diazepan-2-one
CID 29257758

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one (CID 107031205) is 4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one is O=C1CN(C(=O)C(S)Cc2ccccc2)CCCN1.
What is the InChIKey of 4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one?
The InChIKey is RACGXWBEIWHSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c17-13-10-16(8-4-7-15-13)14(18)12(19)9-11-5-2-1-3-6-11/h1-3,5-6,12,19H,4,7-10H2,(H,15,17).
What are the key properties of 4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one?
4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one has a molecular weight of 278.38 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 107031205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).