2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

C21H27N5O2S2 — CID 24589930

About 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide

2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (PubChem CID 24589930) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
• PubChem CID: 24589930
• Molecular Formula: C21H27N5O2S2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.16
• IUPAC Name: 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
• SMILES: Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)sc1CC(N)=O
• InChI: InChI=1S/C21H27N5O2S2/c1-12-14(3)26(15-7-5-4-6-8-15)20(16(12)10-22)25-19(28)11-29-21-24-13(2)17(30-21)9-18(23)27/h15H,4-9,11H2,1-3H3,(H2,23,27)(H,25,28)
• InChIKey: WOFVXSJPCHZTLG-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 113.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?

The IUPAC name of 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide (CID 24589930) is 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is Cc1nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)sc1CC(N)=O.

What is the InChIKey of 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?

The InChIKey is WOFVXSJPCHZTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-12-14(3)26(15-7-5-4-6-8-15)20(16(12)10-22)25-19(28)11-29-21-24-13(2)17(30-21)9-18(23)27/h15H,4-9,11H2,1-3H3,(H2,23,27)(H,25,28).

What are the key properties of 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide?

2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 445.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 24589930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).