1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one

C13H18N2O2S — CID 55133730

IUPAC1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one
SMILESCc1cc(C(=O)CN2CCNC(=O)CC2)c(C)s1
InChIInChI=1S/C13H18N2O2S/c1-9-7-11(10(2)18-9)12(16)8-15-5-3-13(17)14-4-6-15/h7H,3-6,8H2,1-2H3,(H,14,17)
InChIKeyGNPNVNXRRGTNEQ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.37
Rot. Bonds3

About 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one

1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one (PubChem CID 55133730) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one
PubChem CID55133730
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one
SMILESCc1cc(C(=O)CN2CCNC(=O)CC2)c(C)s1
InChIInChI=1S/C13H18N2O2S/c1-9-7-11(10(2)18-9)12(16)8-15-5-3-13(17)14-4-6-15/h7H,3-6,8H2,1-2H3,(H,14,17)
InChIKeyGNPNVNXRRGTNEQ-UHFFFAOYSA-N
XLogP1.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-4-one
CID 62053004
1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63003974
4-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64694097
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9373125
1-phenacyl-1,4-diazepan-5-one
CID 63004139
1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one
CID 63002735
2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 65282532
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]piperidin-2-one
CID 62023560
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone
CID 115560586
1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63002909
1-(2,5-dimethylthiophen-3-yl)sulfonyl-1,4-diazepan-5-one
CID 60709201
1-(2,5-dimethylthiophen-3-yl)-2-(4-hydroxy-3,3-dimethylpiperidin-1-yl)ethanone
CID 112747206

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one (CID 55133730) is 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one is Cc1cc(C(=O)CN2CCNC(=O)CC2)c(C)s1.
What is the InChIKey of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one?
The InChIKey is GNPNVNXRRGTNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9-7-11(10(2)18-9)12(16)8-15-5-3-13(17)14-4-6-15/h7H,3-6,8H2,1-2H3,(H,14,17).
What are the key properties of 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one?
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one has a molecular weight of 266.37 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 55133730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).