N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide

C31H34N2O4S — CID 142982577

About N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide

N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide (PubChem CID 142982577) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 142982577
• Molecular Formula: C31H34N2O4S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.22
• IUPAC Name: N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(-c2ccccc2)c(NC(=O)c2csc(C3CCCC4(CC3)CC4C(=O)CCC(C)=O)n2)c1
• InChI: InChI=1S/C31H34N2O4S/c1-20(34)10-13-28(35)25-18-31(25)15-6-9-22(14-16-31)30-33-27(19-38-30)29(36)32-26-17-23(37-2)11-12-24(26)21-7-4-3-5-8-21/h3-5,7-8,11-12,17,19,22,25H,6,9-10,13-16,18H2,1-2H3,(H,32,36)
• InChIKey: JXNSZIIMMXBQFH-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide (CID 142982577) is N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide is COc1ccc(-c2ccccc2)c(NC(=O)c2csc(C3CCCC4(CC3)CC4C(=O)CCC(C)=O)n2)c1.

What is the InChIKey of N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is JXNSZIIMMXBQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-20(34)10-13-28(35)25-18-31(25)15-6-9-22(14-16-31)30-33-27(19-38-30)29(36)32-26-17-23(37-2)11-12-24(26)21-7-4-3-5-8-21/h3-5,7-8,11-12,17,19,22,25H,6,9-10,13-16,18H2,1-2H3,(H,32,36).

What are the key properties of N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide?

N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 530.69 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methoxy-2-phenylphenyl)-2-[2-(4-oxopentanoyl)spiro[2.6]nonan-7-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 142982577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).