N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide

C21H18FN5OS — CID 139361154

About N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide

N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide (PubChem CID 139361154) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
• PubChem CID: 139361154
• Molecular Formula: C21H18FN5OS
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.12
• IUPAC Name: N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
• SMILES: C[C@H](Sc1nncn1C)c1ccc(F)c(NC(=O)c2ccc3ccccc3n2)c1
• InChI: InChI=1S/C21H18FN5OS/c1-13(29-21-26-23-12-27(21)2)15-7-9-16(22)19(11-15)25-20(28)18-10-8-14-5-3-4-6-17(14)24-18/h3-13H,1-2H3,(H,25,28)/t13-/m0/s1
• InChIKey: GTAPSZMLICEUAC-ZDUSSCGKSA-N
• XLogP: 4.61
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

The IUPAC name of N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide (CID 139361154) is N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.

What is the SMILES notation for N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

The canonical SMILES for N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is C[C@H](Sc1nncn1C)c1ccc(F)c(NC(=O)c2ccc3ccccc3n2)c1.

What is the InChIKey of N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

The InChIKey is GTAPSZMLICEUAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-13(29-21-26-23-12-27(21)2)15-7-9-16(22)19(11-15)25-20(28)18-10-8-14-5-3-4-6-17(14)24-18/h3-13H,1-2H3,(H,25,28)/t13-/m0/s1.

What are the key properties of N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?

N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-fluoro-5-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 139361154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).