N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide

C25H30N4O3S — CID 121405137

About N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide

N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 121405137) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 121405137
• Molecular Formula: C25H30N4O3S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.20
• IUPAC Name: N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
• SMILES: Cc1ccc([C@@H](C)NC(=O)c2cc(OCC3CCCO3)cc(-c3ncc(C(C)C)s3)c2)nn1
• InChI: InChI=1S/C25H30N4O3S/c1-15(2)23-13-26-25(33-23)19-10-18(11-21(12-19)32-14-20-6-5-9-31-20)24(30)27-17(4)22-8-7-16(3)28-29-22/h7-8,10-13,15,17,20H,5-6,9,14H2,1-4H3,(H,27,30)/t17-,20?/m1/s1
• InChIKey: UAMKMSQRQBQFJK-DIAVIDTQSA-N
• XLogP: 5.08
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide (CID 121405137) is N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide.

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

The canonical SMILES for N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide is Cc1ccc([C@@H](C)NC(=O)c2cc(OCC3CCCO3)cc(-c3ncc(C(C)C)s3)c2)nn1.

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

The InChIKey is UAMKMSQRQBQFJK-DIAVIDTQSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-15(2)23-13-26-25(33-23)19-10-18(11-21(12-19)32-14-20-6-5-9-31-20)24(30)27-17(4)22-8-7-16(3)28-29-22/h7-8,10-13,15,17,20H,5-6,9,14H2,1-4H3,(H,27,30)/t17-,20?/m1/s1.

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

N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 466.61 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(6-methylpyridazin-3-yl)ethyl]-3-(oxolan-2-ylmethoxy)-5-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 121405137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).