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

C23H28N4O3S — CID 163881452

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

3-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 163881452) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide
• PubChem CID: 163881452
• Molecular Formula: C23H28N4O3S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.19
• IUPAC Name: 3-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide
• SMILES: CC1=CN(C)C(c2cc(O[C@H]3CCOC3)cc(C(=O)N[C@H](C)c3ccc(C)nn3)c2)S1
• InChI: InChI=1S/C23H28N4O3S/c1-14-5-6-21(26-25-14)16(3)24-22(28)17-9-18(23-27(4)12-15(2)31-23)11-20(10-17)30-19-7-8-29-13-19/h5-6,9-12,16,19,23H,7-8,13H2,1-4H3,(H,24,28)/t16-,19+,23?/m1/s1
• InChIKey: PTOBQQZCVJQCEI-LMMMUBRJSA-N
• XLogP: 3.98
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide (CID 163881452) is 3-(3,5-dimethyl-2H-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-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide?

The canonical SMILES for 3-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide is CC1=CN(C)C(c2cc(O[C@H]3CCOC3)cc(C(=O)N[C@H](C)c3ccc(C)nn3)c2)S1.

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

The InChIKey is PTOBQQZCVJQCEI-LMMMUBRJSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-14-5-6-21(26-25-14)16(3)24-22(28)17-9-18(23-27(4)12-15(2)31-23)11-20(10-17)30-19-7-8-29-13-19/h5-6,9-12,16,19,23H,7-8,13H2,1-4H3,(H,24,28)/t16-,19+,23?/m1/s1.

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

3-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide has a molecular weight of 440.57 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-5-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 163881452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).