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

C28H27N7O2S — CID 168951921

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

5-benzyl-N-[(3R)-7-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 168951921) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-7-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(3R)-7-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 168951921
• Molecular Formula: C28H27N7O2S
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.19
• IUPAC Name: 5-benzyl-N-[(3R)-7-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CSc2ccc(N3CCc4ccncc4C3)cc21
• InChI: InChI=1S/C28H27N7O2S/c1-34-23-14-21(35-12-10-19-9-11-29-15-20(19)16-35)7-8-24(23)38-17-22(28(34)37)30-27(36)26-31-25(32-33-26)13-18-5-3-2-4-6-18/h2-9,11,14-15,22H,10,12-13,16-17H2,1H3,(H,30,36)(H,31,32,33)/t22-/m0/s1
• InChIKey: WQVCGIYBSVAHEL-QFIPXVFZSA-N
• XLogP: 3.22
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-benzyl-N-[(3R)-7-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 168951921) is 5-benzyl-N-[(3R)-7-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 5-benzyl-N-[(3R)-7-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CSc2ccc(N3CCc4ccncc4C3)cc21.

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

The InChIKey is WQVCGIYBSVAHEL-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-34-23-14-21(35-12-10-19-9-11-29-15-20(19)16-35)7-8-24(23)38-17-22(28(34)37)30-27(36)26-31-25(32-33-26)13-18-5-3-2-4-6-18/h2-9,11,14-15,22H,10,12-13,16-17H2,1H3,(H,30,36)(H,31,32,33)/t22-/m0/s1.

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

5-benzyl-N-[(3R)-7-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 525.64 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(3R)-7-(3,4-dihydro-1H-2,7-naphthyridin-2-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168951921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).