3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione

C12H17N3O2S — CID 64965898

IUPAC3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(Cc2nccs2)C1=O
InChIInChI=1S/C12H17N3O2S/c1-2-3-9-12(17)15(6-4-10(16)14-9)8-11-13-5-7-18-11/h5,7,9H,2-4,6,8H2,1H3,(H,14,16)
InChIKeyFUAXCEHCFIJTDX-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.16
Rot. Bonds4

About 3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione

3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 64965898) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID64965898
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(Cc2nccs2)C1=O
InChIInChI=1S/C12H17N3O2S/c1-2-3-9-12(17)15(6-4-10(16)14-9)8-11-13-5-7-18-11/h5,7,9H,2-4,6,8H2,1H3,(H,14,16)
InChIKeyFUAXCEHCFIJTDX-UHFFFAOYSA-N
XLogP1.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-propyl-1-(1,3-thiazol-2-ylmethyl)-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-phenyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64965757
1-[(2-ethylphenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64973008
1-[(3-bromo-5-fluorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 79697961
3-methyl-1-(1,3-thiazol-2-ylmethyl)piperazine-2,5-dione
CID 64966359
1-[2-(4-methylcyclohexyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64972287
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 79238567
3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64881850
1-[(2,3-dichlorophenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 107310600
8-(methylamino)-6-(1,3-thiazol-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
CID 23554660
10-(1,3-thiazol-2-ylmethyl)-6,10-diazaspiro[4.6]undecane-7,11-dione
CID 64965758
1-(3-methoxy-2-methylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64968632
1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64972018

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione (CID 64965898) is 3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(Cc2nccs2)C1=O.
What is the InChIKey of 3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is FUAXCEHCFIJTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-3-9-12(17)15(6-4-10(16)14-9)8-11-13-5-7-18-11/h5,7,9H,2-4,6,8H2,1H3,(H,14,16).
What are the key properties of 3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione?
3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 267.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64965898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).