1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide

C24H25FN6O5S — CID 168952363

About 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 168952363) has the molecular formula C24H25FN6O5S and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 168952363
• Molecular Formula: C24H25FN6O5S
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.16
• IUPAC Name: 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CS(=O)(=O)c2cc(N3CCOCC3)c(F)cc21
• InChI: InChI=1S/C24H25FN6O5S/c1-29-20-11-17(25)19(30-7-9-36-10-8-30)12-21(20)37(34,35)14-18(24(29)33)27-23(32)22-26-15-31(28-22)13-16-5-3-2-4-6-16/h2-6,11-12,15,18H,7-10,13-14H2,1H3,(H,27,32)/t18-/m0/s1
• InChIKey: JDQMJYQSPREOQY-SFHVURJKSA-N
• XLogP: 0.85
• TPSA: 126.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 168952363) is 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CS(=O)(=O)c2cc(N3CCOCC3)c(F)cc21.

What is the InChIKey of 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The InChIKey is JDQMJYQSPREOQY-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN6O5S/c1-29-20-11-17(25)19(30-7-9-36-10-8-30)12-21(20)37(34,35)14-18(24(29)33)27-23(32)22-26-15-31(28-22)13-16-5-3-2-4-6-16/h2-6,11-12,15,18H,7-10,13-14H2,1H3,(H,27,32)/t18-/m0/s1.

What are the key properties of 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide?

1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 528.57 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[(3R)-7-fluoro-5-methyl-8-morpholin-4-yl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 168952363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).