N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

C25H25N3O2S — CID 42652827

About N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide

N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (PubChem CID 42652827) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
• PubChem CID: 42652827
• Molecular Formula: C25H25N3O2S
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.17
• IUPAC Name: N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide
• SMILES: Cc1csc(NC(=O)C2c3ccccc3C(=O)N(c3ccccc3)C23CCCCC3)n1
• InChI: InChI=1S/C25H25N3O2S/c1-17-16-31-24(26-17)27-22(29)21-19-12-6-7-13-20(19)23(30)28(18-10-4-2-5-11-18)25(21)14-8-3-9-15-25/h2,4-7,10-13,16,21H,3,8-9,14-15H2,1H3,(H,26,27,29)
• InChIKey: NYBDCBSLXZLQJC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide (CID 42652827) is N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide.

What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is Cc1csc(NC(=O)C2c3ccccc3C(=O)N(c3ccccc3)C23CCCCC3)n1.

What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

The InChIKey is NYBDCBSLXZLQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-16-31-24(26-17)27-22(29)21-19-12-6-7-13-20(19)23(30)28(18-10-4-2-5-11-18)25(21)14-8-3-9-15-25/h2,4-7,10-13,16,21H,3,8-9,14-15H2,1H3,(H,26,27,29).

What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide?

N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-1,3-thiazol-2-yl)-1-oxo-2-phenylspiro[4H-isoquinoline-3,1'-cyclohexane]-4-carboxamide is sourced from PubChem (CID 42652827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).