3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C26H28N4O3S — CID 26229840

About 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26229840) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26229840
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4cnc(-c5ccccc5)s4)CC3)C2=O)cc1
• InChI: InChI=1S/C26H28N4O3S/c1-28-25(32)30(17-19-8-10-21(33-2)11-9-19)24(31)26(28)12-14-29(15-13-26)18-22-16-27-23(34-22)20-6-4-3-5-7-20/h3-11,16H,12-15,17-18H2,1-2H3
• InChIKey: YPMDNQJFCITQQF-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26229840) is 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4cnc(-c5ccccc5)s4)CC3)C2=O)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is YPMDNQJFCITQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-28-25(32)30(17-19-8-10-21(33-2)11-9-19)24(31)26(28)12-14-29(15-13-26)18-22-16-27-23(34-22)20-6-4-3-5-7-20/h3-11,16H,12-15,17-18H2,1-2H3.

What are the key properties of 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?

3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 476.60 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)methyl]-1-methyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26229840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).