N-[2-(4-cyclopropyl-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

C22H21F2N7O2S2 — CID 178118273

About N-[2-(4-cyclopropyl-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-cyclopropyl-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 178118273) has the molecular formula C22H21F2N7O2S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[2-(4-cyclopropyl-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-cyclopropyl-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: 178118273
• Molecular Formula: C22H21F2N7O2S2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.12
• IUPAC Name: N-[2-(4-cyclopropyl-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(C3CC3)cs2)cnn1C
• InChI: InChI=1S/C22H21F2N7O2S2/c1-22(13-8-26-31(2)20(13)33-3,21-27-14(9-34-21)11-4-5-11)10-25-17(32)19-30-29-18(35-19)12-6-7-15(23)28-16(12)24/h6-9,11H,4-5,10H2,1-3H3,(H,25,32)
• InChIKey: UQDCOLUIRPGPAY-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	3.69
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-cyclopropyl-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-cyclopropyl-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 178118273) is N-[2-(4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C3CC3)cs2)cnn1C.

What is the InChIKey of N-[2-(4-cyclopropyl-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 UQDCOLUIRPGPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2S2/c1-22(13-8-26-31(2)20(13)33-3,21-27-14(9-34-21)11-4-5-11)10-25-17(32)19-30-29-18(35-19)12-6-7-15(23)28-16(12)24/h6-9,11H,4-5,10H2,1-3H3,(H,25,32).

What are the key properties of N-[2-(4-cyclopropyl-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-cyclopropyl-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 517.59 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyclopropyl-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 178118273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).