4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide

C21H24N6O3S — CID 139360965

About 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide

4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide (PubChem CID 139360965) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide
• PubChem CID: 139360965
• Molecular Formula: C21H24N6O3S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.16
• IUPAC Name: 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide
• SMILES: C[C@H](O)CNC(=O)c1ccnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
• InChI: InChI=1S/C21H24N6O3S/c1-13(28)11-23-19(29)16-7-8-22-18(10-16)20(30)25-17-6-4-5-15(9-17)14(2)31-21-26-24-12-27(21)3/h4-10,12-14,28H,11H2,1-3H3,(H,23,29)(H,25,30)/t13-,14-/m0/s1
• InChIKey: QMCYZLBKKPKDHL-KBPBESRZSA-N
• XLogP: 2.43
• TPSA: 122.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide?

The IUPAC name of 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide (CID 139360965) is 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide.

What is the SMILES notation for 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide?

The canonical SMILES for 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide is C[C@H](O)CNC(=O)c1ccnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1.

What is the InChIKey of 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide?

The InChIKey is QMCYZLBKKPKDHL-KBPBESRZSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-13(28)11-23-19(29)16-7-8-22-18(10-16)20(30)25-17-6-4-5-15(9-17)14(2)31-21-26-24-12-27(21)3/h4-10,12-14,28H,11H2,1-3H3,(H,23,29)(H,25,30)/t13-,14-/m0/s1.

What are the key properties of 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide?

4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(2S)-2-hydroxypropyl]-2-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2,4-dicarboxamide is sourced from PubChem (CID 139360965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).