[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

C21H18F3N3O2S — CID 95645472

About [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (PubChem CID 95645472) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
• PubChem CID: 95645472
• Molecular Formula: C21H18F3N3O2S
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.11
• IUPAC Name: [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
• SMILES: Cc1noc(-c2ccc(C(=O)N3CC[C@@H](C)Sc4ccc(C(F)(F)F)cc43)cc2)n1
• InChI: InChI=1S/C21H18F3N3O2S/c1-12-9-10-27(17-11-16(21(22,23)24)7-8-18(17)30-12)20(28)15-5-3-14(4-6-15)19-25-13(2)26-29-19/h3-8,11-12H,9-10H2,1-2H3/t12-/m1/s1
• InChIKey: NNXSFHVOSDEGQY-GFCCVEGCSA-N
• XLogP: 5.59
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?

The IUPAC name of [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (CID 95645472) is [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

What is the SMILES notation for [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?

The canonical SMILES for [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is Cc1noc(-c2ccc(C(=O)N3CC[C@@H](C)Sc4ccc(C(F)(F)F)cc43)cc2)n1.

What is the InChIKey of [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?

The InChIKey is NNXSFHVOSDEGQY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-12-9-10-27(17-11-16(21(22,23)24)7-8-18(17)30-12)20(28)15-5-3-14(4-6-15)19-25-13(2)26-29-19/h3-8,11-12H,9-10H2,1-2H3/t12-/m1/s1.

What are the key properties of [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?

[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone has a molecular weight of 433.46 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is sourced from PubChem (CID 95645472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).