8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H32N4O3S — CID 26142834

About 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26142834) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 26142834
• Molecular Formula: C27H32N4O3S
• Molecular Weight: 492.65 g/mol
• Exact Mass: 492.22
• IUPAC Name: 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4nc5ccccc5s4)CC3)C2=O)cc1
• InChI: InChI=1S/C27H32N4O3S/c1-19(2)16-31-26(33)30(17-20-8-10-21(34-3)11-9-20)25(32)27(31)12-14-29(15-13-27)18-24-28-22-6-4-5-7-23(22)35-24/h4-11,19H,12-18H2,1-3H3
• InChIKey: FWTVLLLXEWTJOG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.65
LogP ≤ 5	4.76
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 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26142834) is 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(Cc4nc5ccccc5s4)CC3)C2=O)cc1.

What is the InChIKey of 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is FWTVLLLXEWTJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-19(2)16-31-26(33)30(17-20-8-10-21(34-3)11-9-20)25(32)27(31)12-14-29(15-13-27)18-24-28-22-6-4-5-7-23(22)35-24/h4-11,19H,12-18H2,1-3H3.

What are the key properties of 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 492.65 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,3-benzothiazol-2-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26142834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).