8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C25H35N5O4S — CID 66816791

About 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816791) has the molecular formula C25H35N5O4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66816791
• Molecular Formula: C25H35N5O4S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.24
• IUPAC Name: 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc2nc(N)oc2c(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
• InChI: InChI=1S/C25H35N5O4S/c1-15-4-6-18(7-5-15)22-28-23(31)25(29-22)9-11-30(12-10-25)35(32,33)13-8-19-16(2)14-20-21(17(19)3)34-24(26)27-20/h14-15,18H,4-13H2,1-3H3,(H2,26,27)(H,28,29,31)
• InChIKey: QDOFAAAWVFNMIR-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 130.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816791) is 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc2nc(N)oc2c(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.

What is the InChIKey of 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is QDOFAAAWVFNMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4S/c1-15-4-6-18(7-5-15)22-28-23(31)25(29-22)9-11-30(12-10-25)35(32,33)13-8-19-16(2)14-20-21(17(19)3)34-24(26)27-20/h14-15,18H,4-13H2,1-3H3,(H2,26,27)(H,28,29,31).

What are the key properties of 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 501.65 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(2-amino-5,7-dimethyl-1,3-benzoxazol-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66816791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).