2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

C24H24FN7O2S2 — CID 4214565

About 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 4214565) has the molecular formula C24H24FN7O2S2 and a molecular weight of 525.64 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 4214565
• Molecular Formula: C24H24FN7O2S2
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.14
• IUPAC Name: 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCCN1CCOCC1)c1csc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)n1
• InChI: InChI=1S/C24H24FN7O2S2/c25-18-5-1-2-6-20(18)32-22(17-4-3-7-26-14-17)29-30-24(32)36-16-21-28-19(15-35-21)23(33)27-8-9-31-10-12-34-13-11-31/h1-7,14-15H,8-13,16H2,(H,27,33)
• InChIKey: DOUYOBYHSIGPRR-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 4214565) is 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is O=C(NCCN1CCOCC1)c1csc(CSc2nnc(-c3cccnc3)n2-c2ccccc2F)n1.

What is the InChIKey of 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

The InChIKey is DOUYOBYHSIGPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2S2/c25-18-5-1-2-6-20(18)32-22(17-4-3-7-26-14-17)29-30-24(32)36-16-21-28-19(15-35-21)23(33)27-8-9-31-10-12-34-13-11-31/h1-7,14-15H,8-13,16H2,(H,27,33).

What are the key properties of 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?

2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 525.64 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4214565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).