1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide

C24H24ClFN6O2S — CID 168951966

About 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 168951966) has the molecular formula C24H24ClFN6O2S and a molecular weight of 515.01 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 168951966
• Molecular Formula: C24H24ClFN6O2S
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.14
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3Cl)n2)CSc2cc(N3CCCC3)c(F)cc21
• InChI: InChI=1S/C24H24ClFN6O2S/c1-30-20-10-17(26)19(31-8-4-5-9-31)11-21(20)35-13-18(24(30)34)28-23(33)22-27-14-32(29-22)12-15-6-2-3-7-16(15)25/h2-3,6-7,10-11,14,18H,4-5,8-9,12-13H2,1H3,(H,28,33)/t18-/m0/s1
• InChIKey: SQJLNHGQDRUDDP-SFHVURJKSA-N
• XLogP: 3.59
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 168951966) is 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3Cl)n2)CSc2cc(N3CCCC3)c(F)cc21.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The InChIKey is SQJLNHGQDRUDDP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24ClFN6O2S/c1-30-20-10-17(26)19(31-8-4-5-9-31)11-21(20)35-13-18(24(30)34)28-23(33)22-27-14-32(29-22)12-15-6-2-3-7-16(15)25/h2-3,6-7,10-11,14,18H,4-5,8-9,12-13H2,1H3,(H,28,33)/t18-/m0/s1.

What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-N-[(3R)-7-fluoro-5-methyl-4-oxo-8-pyrrolidin-1-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168951966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).