3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione

C14H20N2O2S — CID 64966450

IUPAC3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
SMILESCCCC(c1cccs1)N1CCC(=O)NC(C)C1=O
InChIInChI=1S/C14H20N2O2S/c1-3-5-11(12-6-4-9-19-12)16-8-7-13(17)15-10(2)14(16)18/h4,6,9-11H,3,5,7-8H2,1-2H3,(H,15,17)
InChIKeyOLZBGKZHCQBNBS-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.33
Rot. Bonds4

About 3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione

3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione (PubChem CID 64966450) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
PubChem CID64966450
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
SMILESCCCC(c1cccs1)N1CCC(=O)NC(C)C1=O
InChIInChI=1S/C14H20N2O2S/c1-3-5-11(12-6-4-9-19-12)16-8-7-13(17)15-10(2)14(16)18/h4,6,9-11H,3,5,7-8H2,1-2H3,(H,15,17)
InChIKeyOLZBGKZHCQBNBS-UHFFFAOYSA-N
XLogP2.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
CID 64966335
1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione
CID 64966347
3,6-dimethyl-1-(1-thiophen-2-ylbutyl)piperazine-2,5-dione
CID 64966297
6-ethyl-3-methyl-1-(1-thiophen-2-ylbutyl)piperazine-2,5-dione
CID 64966333
3,3-dimethyl-1-(1-thiophen-2-ylbutyl)piperazine-2,5-dione
CID 64966476
3-butan-2-yl-1-(1-thiophen-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64963736
3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958129
5-oxo-1-(1-thiophen-2-ylbutyl)pyrrolidine-3-carboxylic acid
CID 54962875
4-ethenyl-1-(1-thiophen-2-ylbutyl)pyrrolidin-2-one
CID 168683619
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64964973
6-methyl-3-propyl-1-(1-thiophen-2-ylbutyl)piperazine-2,5-dione
CID 64966334
2-methyl-1-(1-thiophen-2-ylbutyl)piperazine
CID 64930120

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione (CID 64966450) is 3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione is CCCC(c1cccs1)N1CCC(=O)NC(C)C1=O.
What is the InChIKey of 3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
The InChIKey is OLZBGKZHCQBNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-5-11(12-6-4-9-19-12)16-8-7-13(17)15-10(2)14(16)18/h4,6,9-11H,3,5,7-8H2,1-2H3,(H,15,17).
What are the key properties of 3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione?
3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione has a molecular weight of 280.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-thiophen-2-ylbutyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64966450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).