4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide

C26H39N5O4S — CID 66816663

About 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide

4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide (PubChem CID 66816663) has the molecular formula C26H39N5O4S and a molecular weight of 517.70 g/mol. Its IUPAC name is 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
• PubChem CID: 66816663
• Molecular Formula: C26H39N5O4S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.27
• IUPAC Name: 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
• SMILES: Cc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(N(C)C1CCCCC1)NC2=O
• InChI: InChI=1S/C26H39N5O4S/c1-19-18-21(23(32)29(2)3)11-10-20(19)12-17-36(34,35)31-15-13-26(14-16-31)24(33)27-25(28-26)30(4)22-8-6-5-7-9-22/h10-11,18,22H,5-9,12-17H2,1-4H3,(H,27,28,33)
• InChIKey: CUPZANXJMBJAFJ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 102.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide?

The IUPAC name of 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide (CID 66816663) is 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide.

What is the SMILES notation for 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide?

The canonical SMILES for 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide is Cc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(N(C)C1CCCCC1)NC2=O.

What is the InChIKey of 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide?

The InChIKey is CUPZANXJMBJAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4S/c1-19-18-21(23(32)29(2)3)11-10-20(19)12-17-36(34,35)31-15-13-26(14-16-31)24(33)27-25(28-26)30(4)22-8-6-5-7-9-22/h10-11,18,22H,5-9,12-17H2,1-4H3,(H,27,28,33).

What are the key properties of 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide?

4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide has a molecular weight of 517.70 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide is sourced from PubChem (CID 66816663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).