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

C23H25ClN6O3S — CID 177211279

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

2-chloro-5-[[1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide (PubChem CID 177211279) has the molecular formula C23H25ClN6O3S and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-chloro-5-[[1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-5-[[1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide
• PubChem CID: 177211279
• Molecular Formula: C23H25ClN6O3S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.14
• IUPAC Name: 2-chloro-5-[[1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-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(c2nc(CO)ns2)C1
• InChI: InChI=1S/C23H25ClN6O3S/c1-13(2)14-6-4-5-7-16(14)23(11-30(12-23)22-28-19(10-31)29-34-22)21(33)27-17-9-26-18(24)8-15(17)20(32)25-3/h4-9,13,31H,10-12H2,1-3H3,(H,25,32)(H,27,33)
• InChIKey: GOPOEHZPVHBXID-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
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-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide?

The IUPAC name of 2-chloro-5-[[1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide (CID 177211279) is 2-chloro-5-[[1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide.

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

The canonical SMILES for 2-chloro-5-[[1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-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(c2nc(CO)ns2)C1.

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

The InChIKey is GOPOEHZPVHBXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O3S/c1-13(2)14-6-4-5-7-16(14)23(11-30(12-23)22-28-19(10-31)29-34-22)21(33)27-17-9-26-18(24)8-15(17)20(32)25-3/h4-9,13,31H,10-12H2,1-3H3,(H,25,32)(H,27,33).

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

2-chloro-5-[[1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[1-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 177211279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).