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

C12H16N2O2S — CID 62897426

IUPAC4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CCc2cccs2)CCCN1
InChIInChI=1S/C12H16N2O2S/c15-11-9-14(7-2-6-13-11)12(16)5-4-10-3-1-8-17-10/h1,3,8H,2,4-7,9H2,(H,13,15)
InChIKeyBUTCVSOHDVOWPA-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.03
Rot. Bonds3

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

4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one (PubChem CID 62897426) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
PubChem CID62897426
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CCc2cccs2)CCCN1
InChIInChI=1S/C12H16N2O2S/c15-11-9-14(7-2-6-13-11)12(16)5-4-10-3-1-8-17-10/h1,3,8H,2,4-7,9H2,(H,13,15)
InChIKeyBUTCVSOHDVOWPA-UHFFFAOYSA-N
XLogP1.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one
CID 62897971
1-phenyl-4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 110873874
N-methyl-N-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]thiophene-2-carboxamide
CID 62898126
1-cyclopropyl-4-(3-thiophen-2-ylpropanoyl)piperazin-2-one
CID 110720782
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one
CID 9117209
4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one
CID 62898319
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110798701
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
4-(4-phenoxybutanoyl)-1,4-diazepan-2-one
CID 29257758
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
4-pentanoyl-1,4-diazepan-2-one
CID 62898703

Frequently Asked Questions

What is the IUPAC name of 4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one (CID 62897426) is 4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one is O=C1CN(C(=O)CCc2cccs2)CCCN1.
What is the InChIKey of 4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
The InChIKey is BUTCVSOHDVOWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-11-9-14(7-2-6-13-11)12(16)5-4-10-3-1-8-17-10/h1,3,8H,2,4-7,9H2,(H,13,15).
What are the key properties of 4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one?
4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one has a molecular weight of 252.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62897426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).