1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one

C18H20N2O2S — CID 110873874

IUPAC1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
SMILESO=C(CCc1cccs1)N1CCCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C18H20N2O2S/c21-17(10-9-16-8-4-13-23-16)19-11-5-12-20(18(22)14-19)15-6-2-1-3-7-15/h1-4,6-8,13H,5,9-12,14H2
InChIKeyGBMCCIQXPOWKIB-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.95
Rot. Bonds4

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

1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one (PubChem CID 110873874) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
PubChem CID110873874
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
SMILESO=C(CCc1cccs1)N1CCCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C18H20N2O2S/c21-17(10-9-16-8-4-13-23-16)19-11-5-12-20(18(22)14-19)15-6-2-1-3-7-15/h1-4,6-8,13H,5,9-12,14H2
InChIKeyGBMCCIQXPOWKIB-UHFFFAOYSA-N
XLogP2.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-pentanoyl-1-phenyl-1,4-diazepan-2-one
CID 110873832
4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 62897426
1-cyclopropyl-4-(3-thiophen-2-ylpropanoyl)piperazin-2-one
CID 110720782
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110809228
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one
CID 9117209
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95751398
1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110799345
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
1-(1,3-oxazolidin-3-yl)-3-thiophen-2-ylpropan-1-one
CID 110740009
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
The IUPAC name of 1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one (CID 110873874) is 1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one is O=C(CCc1cccs1)N1CCCN(c2ccccc2)C(=O)C1.
What is the InChIKey of 1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
The InChIKey is GBMCCIQXPOWKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-17(10-9-16-8-4-13-23-16)19-11-5-12-20(18(22)14-19)15-6-2-1-3-7-15/h1-4,6-8,13H,5,9-12,14H2.
What are the key properties of 1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one has a molecular weight of 328.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 110873874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).