(3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

C26H24F3N3O4S — CID 134608766

About (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide

(3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (PubChem CID 134608766) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
• PubChem CID: 134608766
• Molecular Formula: C26H24F3N3O4S
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.14
• IUPAC Name: (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
• SMILES: COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccc(OC(F)(F)F)cc2)C(=O)[C@@H](N)CS3)cc1
• InChI: InChI=1S/C26H24F3N3O4S/c1-35-19-7-2-16(3-8-19)13-31-24(33)18-6-11-23-22(12-18)32(25(34)21(30)15-37-23)14-17-4-9-20(10-5-17)36-26(27,28)29/h2-12,21H,13-15,30H2,1H3,(H,31,33)/t21-/m0/s1
• InChIKey: WWSDNQRUILZOOC-NRFANRHFSA-N
• XLogP: 4.49
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?

The IUPAC name of (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide (CID 134608766) is (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide.

What is the SMILES notation for (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?

The canonical SMILES for (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccc(OC(F)(F)F)cc2)C(=O)[C@@H](N)CS3)cc1.

What is the InChIKey of (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?

The InChIKey is WWSDNQRUILZOOC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-35-19-7-2-16(3-8-19)13-31-24(33)18-6-11-23-22(12-18)32(25(34)21(30)15-37-23)14-17-4-9-20(10-5-17)36-26(27,28)29/h2-12,21H,13-15,30H2,1H3,(H,31,33)/t21-/m0/s1.

What are the key properties of (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide?

(3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-N-[(4-methoxyphenyl)methyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 134608766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).