3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide

C21H21ClN4O3S — CID 121397765

About 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide

3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 121397765) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide
• PubChem CID: 121397765
• Molecular Formula: C21H21ClN4O3S
• Molecular Weight: 444.94 g/mol
• Exact Mass: 444.10
• IUPAC Name: 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide
• SMILES: Cc1ccc([C@@H](C)NC(=O)c2cc(O[C@H]3CCOC3)cc(-c3ncc(Cl)s3)c2)nn1
• InChI: InChI=1S/C21H21ClN4O3S/c1-12-3-4-18(26-25-12)13(2)24-20(27)14-7-15(21-23-10-19(22)30-21)9-17(8-14)29-16-5-6-28-11-16/h3-4,7-10,13,16H,5-6,11H2,1-2H3,(H,24,27)/t13-,16+/m1/s1
• InChIKey: GKNCXHRLEQHNKW-CJNGLKHVSA-N
• XLogP: 4.22
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.94
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide?

The IUPAC name of 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide (CID 121397765) is 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide.

What is the SMILES notation for 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide?

The canonical SMILES for 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide is Cc1ccc([C@@H](C)NC(=O)c2cc(O[C@H]3CCOC3)cc(-c3ncc(Cl)s3)c2)nn1.

What is the InChIKey of 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide?

The InChIKey is GKNCXHRLEQHNKW-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-12-3-4-18(26-25-12)13(2)24-20(27)14-7-15(21-23-10-19(22)30-21)9-17(8-14)29-16-5-6-28-11-16/h3-4,7-10,13,16H,5-6,11H2,1-2H3,(H,24,27)/t13-,16+/m1/s1.

What are the key properties of 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide?

3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide has a molecular weight of 444.94 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 121397765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).