3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione

C15H22N2O2S — CID 64963736

IUPAC3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(C(C)c2cccs2)C1=O
InChIInChI=1S/C15H22N2O2S/c1-4-10(2)14-15(19)17(8-7-13(18)16-14)11(3)12-6-5-9-20-12/h5-6,9-11,14H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyCVOTVQOMIFFUEH-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.57
Rot. Bonds4

About 3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione

3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione (PubChem CID 64963736) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione
PubChem CID64963736
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(C(C)c2cccs2)C1=O
InChIInChI=1S/C15H22N2O2S/c1-4-10(2)14-15(19)17(8-7-13(18)16-14)11(3)12-6-5-9-20-12/h5-6,9-11,14H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyCVOTVQOMIFFUEH-UHFFFAOYSA-N
XLogP2.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione with MolForge

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Related Compounds

3-butan-2-yl-1-(3,3-dimethylbutan-2-yl)-1,4-diazepane-2,5-dione
CID 104830298
3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
CID 64966450
3-butan-2-yl-1-[1-(furan-2-yl)ethyl]piperazine-2,5-dione
CID 64961132
3-butan-2-yl-1-[(4-chlorophenyl)methyl]-1,4-diazepane-2,5-dione
CID 64883147
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64964807
3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]piperazine-2,5-dione
CID 64966056
3-butan-2-yl-1-cycloheptyl-1,4-diazepane-2,5-dione
CID 64959828
3-butan-2-yl-1-pyridin-3-yl-1,4-diazepane-2,5-dione
CID 64956259
1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-yl-1,4-diazepane-2,5-dione
CID 64882750
3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione
CID 66355639
3-butan-2-yl-1-(1-methylpiperidin-4-yl)-1,4-diazepane-2,5-dione
CID 64960078
3-butan-2-yl-1-prop-2-enyl-1,4-diazepane-2,5-dione
CID 64884724

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione (CID 64963736) is 3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(C(C)c2cccs2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione?
The InChIKey is CVOTVQOMIFFUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-4-10(2)14-15(19)17(8-7-13(18)16-14)11(3)12-6-5-9-20-12/h5-6,9-11,14H,4,7-8H2,1-3H3,(H,16,18).
What are the key properties of 3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione has a molecular weight of 294.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64963736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).