N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C20H21N5OS — CID 4819525

About N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 4819525) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• PubChem CID: 4819525
• Molecular Formula: C20H21N5OS
• Molecular Weight: 379.49 g/mol
• Exact Mass: 379.15
• IUPAC Name: N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• SMILES: Cc1cc2nnc(SCC(=O)NC3(C#N)CCCCC3)n2c2ccccc12
• InChI: InChI=1S/C20H21N5OS/c1-14-11-17-23-24-19(25(17)16-8-4-3-7-15(14)16)27-12-18(26)22-20(13-21)9-5-2-6-10-20/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H,22,26)
• InChIKey: GCDXETXHZFWRRC-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 83.08 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	379.49
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 4819525) is N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is Cc1cc2nnc(SCC(=O)NC3(C#N)CCCCC3)n2c2ccccc12.

What is the InChIKey of N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The InChIKey is GCDXETXHZFWRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-14-11-17-23-24-19(25(17)16-8-4-3-7-15(14)16)27-12-18(26)22-20(13-21)9-5-2-6-10-20/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H,22,26).

What are the key properties of N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 379.49 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclohexyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 4819525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).