1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide

C24H26F3N7O2S — CID 168952397

About 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 168952397) has the molecular formula C24H26F3N7O2S and a molecular weight of 533.58 g/mol. Its IUPAC name is 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 168952397
• Molecular Formula: C24H26F3N7O2S
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.18
• IUPAC Name: 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide
• SMILES: CN(CCCC(F)(F)F)c1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1ncn(Cc3ccccc3)n1)CS2
• InChI: InChI=1S/C24H26F3N7O2S/c1-32(10-6-9-24(25,26)27)20-11-19-18(12-28-20)33(2)23(36)17(14-37-19)30-22(35)21-29-15-34(31-21)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,17H,6,9-10,13-14H2,1-2H3,(H,30,35)/t17-/m0/s1
• InChIKey: QBSZYWXROJDZIF-KRWDZBQOSA-N
• XLogP: 3.37
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 168952397) is 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN(CCCC(F)(F)F)c1cc2c(cn1)N(C)C(=O)[C@@H](NC(=O)c1ncn(Cc3ccccc3)n1)CS2.

What is the InChIKey of 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The InChIKey is QBSZYWXROJDZIF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26F3N7O2S/c1-32(10-6-9-24(25,26)27)20-11-19-18(12-28-20)33(2)23(36)17(14-37-19)30-22(35)21-29-15-34(31-21)13-16-7-4-3-5-8-16/h3-5,7-8,11-12,15,17H,6,9-10,13-14H2,1-2H3,(H,30,35)/t17-/m0/s1.

What are the key properties of 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[(3R)-5-methyl-8-[methyl(4,4,4-trifluorobutyl)amino]-4-oxo-2,3-dihydropyrido[4,3-b][1,4]thiazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168952397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).