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

C15H16N2O2S — CID 9268722

IUPAC3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCCSc2ccccc21
InChIInChI=1S/C15H16N2O2S/c1-10-14(11(2)19-16-10)15(18)17-8-5-9-20-13-7-4-3-6-12(13)17/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyGPWKOWJLNJKZPV-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.43
Rot. Bonds1

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

3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 9268722) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID9268722
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCCSc2ccccc21
InChIInChI=1S/C15H16N2O2S/c1-10-14(11(2)19-16-10)15(18)17-8-5-9-20-13-7-4-3-6-12(13)17/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyGPWKOWJLNJKZPV-UHFFFAOYSA-N
XLogP3.43
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 9268722) is 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1CCCSc2ccccc21.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is GPWKOWJLNJKZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10-14(11(2)19-16-10)15(18)17-8-5-9-20-13-7-4-3-6-12(13)17/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 288.37 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 9268722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).