2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

C17H20N2O2S — CID 43035214

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCc1noc(C)c1CC(=O)N1CCC(C)Sc2ccccc21
InChIInChI=1S/C17H20N2O2S/c1-11-8-9-19(15-6-4-5-7-16(15)22-11)17(20)10-14-12(2)18-21-13(14)3/h4-7,11H,8-10H2,1-3H3
InChIKeyLGDSZWAQGAZDJU-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.75
Rot. Bonds2

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (PubChem CID 43035214) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
PubChem CID43035214
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
SMILESCc1noc(C)c1CC(=O)N1CCC(C)Sc2ccccc21
InChIInChI=1S/C17H20N2O2S/c1-11-8-9-19(15-6-4-5-7-16(15)22-11)17(20)10-14-12(2)18-21-13(14)3/h4-7,11H,8-10H2,1-3H3
InChIKeyLGDSZWAQGAZDJU-UHFFFAOYSA-N
XLogP3.75
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone 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

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 42892374
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541436
2-(2,4-dichloro-6-methyl-3-pyridinyl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 24541570
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
2-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-2,3-dihydroindol-3-yl]acetic acid
CID 138041171
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 8834200
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 46653685
2-(2-methylbenzimidazol-1-yl)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 7755537
1-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 41142464
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
1-(4-benzoylpiperidin-1-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 18133741

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone (CID 43035214) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is Cc1noc(C)c1CC(=O)N1CCC(C)Sc2ccccc21.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
The InChIKey is LGDSZWAQGAZDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-8-9-19(15-6-4-5-7-16(15)22-11)17(20)10-14-12(2)18-21-13(14)3/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone?
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone has a molecular weight of 316.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone is sourced from PubChem (CID 43035214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).