2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide

C31H28ClN11O3S — CID 129301553

About 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide

2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 129301553) has the molecular formula C31H28ClN11O3S and a molecular weight of 670.16 g/mol. Its IUPAC name is 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 129301553
• Molecular Formula: C31H28ClN11O3S
• Molecular Weight: 670.16 g/mol
• Exact Mass: 669.18
• IUPAC Name: 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide
• SMILES: CC(Oc1cc(CC(C)(C)c2nc(C(=O)Nc3n[nH]c(-c4ccccn4)n3)cs2)ccc1Cl)C(=O)Nc1n[nH]c(-c2ccccn2)n1
• InChI: InChI=1S/C31H28ClN11O3S/c1-17(26(44)38-29-36-24(40-42-29)20-8-4-6-12-33-20)46-23-14-18(10-11-19(23)32)15-31(2,3)28-35-22(16-47-28)27(45)39-30-37-25(41-43-30)21-9-5-7-13-34-21/h4-14,16-17H,15H2,1-3H3,(H2,36,38,40,42,44)(H2,37,39,41,43,45)
• InChIKey: NLBYSDXRTVICOI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 189.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.16
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide (CID 129301553) is 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide is CC(Oc1cc(CC(C)(C)c2nc(C(=O)Nc3n[nH]c(-c4ccccn4)n3)cs2)ccc1Cl)C(=O)Nc1n[nH]c(-c2ccccn2)n1.

What is the InChIKey of 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is NLBYSDXRTVICOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN11O3S/c1-17(26(44)38-29-36-24(40-42-29)20-8-4-6-12-33-20)46-23-14-18(10-11-19(23)32)15-31(2,3)28-35-22(16-47-28)27(45)39-30-37-25(41-43-30)21-9-5-7-13-34-21/h4-14,16-17H,15H2,1-3H3,(H2,36,38,40,42,44)(H2,37,39,41,43,45).

What are the key properties of 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide?

2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 670.16 g/mol, XLogP of 5.34, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-chloro-3-[1-oxo-1-[(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)amino]propan-2-yl]oxyphenyl]-2-methylpropan-2-yl]-N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 129301553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).