3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C15H18N4O4S — CID 126786239

IUPAC3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(Cc2nc(CS(C)(=O)=O)no2)c2ccccc2NC1=O
InChIInChI=1S/C15H18N4O4S/c1-10-7-19(12-6-4-3-5-11(12)16-15(10)20)8-14-17-13(18-23-14)9-24(2,21)22/h3-6,10H,7-9H2,1-2H3,(H,16,20)
InChIKeyPPPOOSLTAZLHAI-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.21
Rot. Bonds4

About 3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one

3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 126786239) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID126786239
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(Cc2nc(CS(C)(=O)=O)no2)c2ccccc2NC1=O
InChIInChI=1S/C15H18N4O4S/c1-10-7-19(12-6-4-3-5-11(12)16-15(10)20)8-14-17-13(18-23-14)9-24(2,21)22/h3-6,10H,7-9H2,1-2H3,(H,16,20)
InChIKeyPPPOOSLTAZLHAI-UHFFFAOYSA-N
XLogP1.21
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 126786239) is 3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CN(Cc2nc(CS(C)(=O)=O)no2)c2ccccc2NC1=O.
What is the InChIKey of 3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is PPPOOSLTAZLHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-10-7-19(12-6-4-3-5-11(12)16-15(10)20)8-14-17-13(18-23-14)9-24(2,21)22/h3-6,10H,7-9H2,1-2H3,(H,16,20).
What are the key properties of 3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 350.40 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 126786239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).