1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide

C25H28N6O3S — CID 168952081

About 1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 168952081) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 168952081
• Molecular Formula: C25H28N6O3S
• Molecular Weight: 492.61 g/mol
• Exact Mass: 492.19
• IUPAC Name: 1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
• SMILES: CO[C@H]1CCN(c2ccc3c(c2)N(C)C(=O)[C@@H](NC(=O)c2ncn(Cc4ccccc4)n2)CS3)C1
• InChI: InChI=1S/C25H28N6O3S/c1-29-21-12-18(30-11-10-19(14-30)34-2)8-9-22(21)35-15-20(25(29)33)27-24(32)23-26-16-31(28-23)13-17-6-4-3-5-7-17/h3-9,12,16,19-20H,10-11,13-15H2,1-2H3,(H,27,32)/t19-,20-/m0/s1
• InChIKey: GTDNFJKXWVYXDA-PMACEKPBSA-N
• XLogP: 2.42
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.61
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 168952081) is 1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide is CO[C@H]1CCN(c2ccc3c(c2)N(C)C(=O)[C@@H](NC(=O)c2ncn(Cc4ccccc4)n2)CS3)C1.

What is the InChIKey of 1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The InChIKey is GTDNFJKXWVYXDA-PMACEKPBSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-29-21-12-18(30-11-10-19(14-30)34-2)8-9-22(21)35-15-20(25(29)33)27-24(32)23-26-16-31(28-23)13-17-6-4-3-5-7-17/h3-9,12,16,19-20H,10-11,13-15H2,1-2H3,(H,27,32)/t19-,20-/m0/s1.

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

1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[(3R)-7-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168952081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).