N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C25H23FN2O3S — CID 27443210

About N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 27443210) has the molecular formula C25H23FN2O3S and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• PubChem CID: 27443210
• Molecular Formula: C25H23FN2O3S
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.14
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
• SMILES: COc1ccc([C@H]2CC(=O)N(CC(=O)NCc3ccc(F)cc3)c3ccccc3S2)cc1
• InChI: InChI=1S/C25H23FN2O3S/c1-31-20-12-8-18(9-13-20)23-14-25(30)28(21-4-2-3-5-22(21)32-23)16-24(29)27-15-17-6-10-19(26)11-7-17/h2-13,23H,14-16H2,1H3,(H,27,29)/t23-/m1/s1
• InChIKey: YCYNNBJEWATZSO-HSZRJFAPSA-N
• XLogP: 4.72
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 27443210) is N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is COc1ccc([C@H]2CC(=O)N(CC(=O)NCc3ccc(F)cc3)c3ccccc3S2)cc1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

The InChIKey is YCYNNBJEWATZSO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23FN2O3S/c1-31-20-12-8-18(9-13-20)23-14-25(30)28(21-4-2-3-5-22(21)32-23)16-24(29)27-15-17-6-10-19(26)11-7-17/h2-13,23H,14-16H2,1H3,(H,27,29)/t23-/m1/s1.

What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?

N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 450.54 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 27443210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).