2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C18H24N4O3S2 — CID 66816398

About 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816398) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66816398
• Molecular Formula: C18H24N4O3S2
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.13
• IUPAC Name: 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: O=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)/C=C/c1nccs1)CC2
• InChI: InChI=1S/C18H24N4O3S2/c23-17-18(21-16(20-17)14-4-2-1-3-5-14)7-10-22(11-8-18)27(24,25)13-6-15-19-9-12-26-15/h6,9,12-14H,1-5,7-8,10-11H2,(H,20,21,23)/b13-6+
• InChIKey: XRRHBYBOOBATNU-AWNIVKPZSA-N
• XLogP: 2.39
• TPSA: 91.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816398) is 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(C2CCCCC2)=NC12CCN(S(=O)(=O)/C=C/c1nccs1)CC2.

What is the InChIKey of 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is XRRHBYBOOBATNU-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c23-17-18(21-16(20-17)14-4-2-1-3-5-14)7-10-22(11-8-18)27(24,25)13-6-15-19-9-12-26-15/h6,9,12-14H,1-5,7-8,10-11H2,(H,20,21,23)/b13-6+.

What are the key properties of 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 408.55 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-8-[(E)-2-(1,3-thiazol-2-yl)ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66816398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).