N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C26H22F6N6O2S — CID 167507687

About N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 167507687) has the molecular formula C26H22F6N6O2S and a molecular weight of 596.56 g/mol. Its IUPAC name is N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 167507687
• Molecular Formula: C26H22F6N6O2S
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.14
• IUPAC Name: N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: C[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(N=S(C)(=O)Cc2ccccc2)cn1
• InChI: InChI=1S/C26H22F6N6O2S/c1-16(36-24(39)18-10-19(25(27,28)29)12-20(11-18)26(30,31)32)23-34-15-35-38(23)22-9-8-21(13-33-22)37-41(2,40)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,36,39)/t16-,41?/m0/s1
• InChIKey: LKDSHSBFPXDZOT-YKXCKGHQSA-N
• XLogP: 6.12
• TPSA: 102.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 167507687) is N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is C[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncnn1-c1ccc(N=S(C)(=O)Cc2ccccc2)cn1.

What is the InChIKey of N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is LKDSHSBFPXDZOT-YKXCKGHQSA-N. The full InChI is InChI=1S/C26H22F6N6O2S/c1-16(36-24(39)18-10-19(25(27,28)29)12-20(11-18)26(30,31)32)23-34-15-35-38(23)22-9-8-21(13-33-22)37-41(2,40)14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,36,39)/t16-,41?/m0/s1.

What are the key properties of N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?

N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 596.56 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2-[5-[(benzyl-methyl-oxo-λ6-sulfanylidene)amino]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 167507687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).