N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C23H31N5O2S — CID 16517530

About N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 16517530) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
• PubChem CID: 16517530
• Molecular Formula: C23H31N5O2S
• Molecular Weight: 441.60 g/mol
• Exact Mass: 441.22
• IUPAC Name: N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
• SMILES: CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC3CCCCC3)nnc12
• InChI: InChI=1S/C23H31N5O2S/c1-16(2)12-13-27-21(30)18-10-6-7-11-19(18)28-22(27)25-26-23(28)31-15-20(29)24-14-17-8-4-3-5-9-17/h6-7,10-11,16-17H,3-5,8-9,12-15H2,1-2H3,(H,24,29)
• InChIKey: QVLIIQPYISJRHD-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?

The IUPAC name of N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 16517530) is N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?

The canonical SMILES for N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC3CCCCC3)nnc12.

What is the InChIKey of N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?

The InChIKey is QVLIIQPYISJRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-16(2)12-13-27-21(30)18-10-6-7-11-19(18)28-22(27)25-26-23(28)31-15-20(29)24-14-17-8-4-3-5-9-17/h6-7,10-11,16-17H,3-5,8-9,12-15H2,1-2H3,(H,24,29).

What are the key properties of N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?

N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 441.60 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 16517530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).