N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide

C19H16ClF2N7O2S2 — CID 178118289

About N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide

N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 178118289) has the molecular formula C19H16ClF2N7O2S2 and a molecular weight of 511.97 g/mol. Its IUPAC name is N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 178118289
• Molecular Formula: C19H16ClF2N7O2S2
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.05
• IUPAC Name: N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: COc1c(C(C)(CNC(=O)c2nnc(-c3ccc(F)nc3F)s2)c2nc(Cl)cs2)cnn1C
• InChI: InChI=1S/C19H16ClF2N7O2S2/c1-19(18-25-11(20)7-32-18,10-6-24-29(2)17(10)31-3)8-23-14(30)16-28-27-15(33-16)9-4-5-12(21)26-13(9)22/h4-7H,8H2,1-3H3,(H,23,30)
• InChIKey: XRDIQUMGNYJEKK-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide (CID 178118289) is N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide is COc1c(C(C)(CNC(=O)c2nnc(-c3ccc(F)nc3F)s2)c2nc(Cl)cs2)cnn1C.

What is the InChIKey of N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is XRDIQUMGNYJEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N7O2S2/c1-19(18-25-11(20)7-32-18,10-6-24-29(2)17(10)31-3)8-23-14(30)16-28-27-15(33-16)9-4-5-12(21)26-13(9)22/h4-7H,8H2,1-3H3,(H,23,30).

What are the key properties of N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide?

N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 511.97 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chloro-1,3-thiazol-2-yl)-2-(5-methoxy-1-methylpyrazol-4-yl)propyl]-5-(2,6-difluoro-3-pyridinyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 178118289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).