2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide

C23H22ClN7O2S — CID 177211373

About 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide

2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide (PubChem CID 177211373) has the molecular formula C23H22ClN7O2S and a molecular weight of 496.00 g/mol. Its IUPAC name is 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
• PubChem CID: 177211373
• Molecular Formula: C23H22ClN7O2S
• Molecular Weight: 496.00 g/mol
• Exact Mass: 495.12
• IUPAC Name: 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
• SMILES: CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2nnc(C#N)s2)C1
• InChI: InChI=1S/C23H22ClN7O2S/c1-13(2)14-6-4-5-7-16(14)23(11-31(12-23)22-30-29-19(9-25)34-22)21(33)28-17-10-27-18(24)8-15(17)20(32)26-3/h4-8,10,13H,11-12H2,1-3H3,(H,26,32)(H,28,33)
• InChIKey: XESLQOOIASFBHL-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.00
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide?

The IUPAC name of 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide (CID 177211373) is 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide?

The canonical SMILES for 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide is CNC(=O)c1cc(Cl)ncc1NC(=O)C1(c2ccccc2C(C)C)CN(c2nnc(C#N)s2)C1.

What is the InChIKey of 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide?

The InChIKey is XESLQOOIASFBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2S/c1-13(2)14-6-4-5-7-16(14)23(11-31(12-23)22-30-29-19(9-25)34-22)21(33)28-17-10-27-18(24)8-15(17)20(32)26-3/h4-8,10,13H,11-12H2,1-3H3,(H,26,32)(H,28,33).

What are the key properties of 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide?

2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide has a molecular weight of 496.00 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[1-(5-cyano-1,3,4-thiadiazol-2-yl)-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 177211373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).