(3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C25H26ClN3O3S — CID 157334972

About (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

(3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 157334972) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
• PubChem CID: 157334972
• Molecular Formula: C25H26ClN3O3S
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.14
• IUPAC Name: (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
• SMILES: CC(C)(C)c1cc(CC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)[C@@H](N)CS3)no1
• InChI: InChI=1S/C25H26ClN3O3S/c1-25(2,3)23-12-18(28-32-23)11-21(30)16-6-9-22-20(10-16)29(24(31)19(27)14-33-22)13-15-4-7-17(26)8-5-15/h4-10,12,19H,11,13-14,27H2,1-3H3/t19-/m0/s1
• InChIKey: BFSSHPLQHHDTJB-IBGZPJMESA-N
• XLogP: 5.02
• TPSA: 89.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?

The IUPAC name of (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 157334972) is (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

What is the SMILES notation for (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?

The canonical SMILES for (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is CC(C)(C)c1cc(CC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)[C@@H](N)CS3)no1.

What is the InChIKey of (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?

The InChIKey is BFSSHPLQHHDTJB-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-25(2,3)23-12-18(28-32-23)11-21(30)16-6-9-22-20(10-16)29(24(31)19(27)14-33-22)13-15-4-7-17(26)8-5-15/h4-10,12,19H,11,13-14,27H2,1-3H3/t19-/m0/s1.

What are the key properties of (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?

(3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 484.02 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 157334972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).