N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C22H23N5O2S2 — CID 16518851

About N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16518851) has the molecular formula C22H23N5O2S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 16518851
• Molecular Formula: C22H23N5O2S2
• Molecular Weight: 453.59 g/mol
• Exact Mass: 453.13
• IUPAC Name: N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1cccc(Nc2nnc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)s2)c1
• InChI: InChI=1S/C22H23N5O2S2/c1-15-10-16(2)12-18(11-15)27(9-5-8-23)20(28)14-30-22-26-25-21(31-22)24-17-6-4-7-19(13-17)29-3/h4,6-7,10-13H,5,9,14H2,1-3H3,(H,24,25)
• InChIKey: FHQMVYZSJXBINW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.59
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16518851) is N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1cccc(Nc2nnc(SCC(=O)N(CCC#N)c3cc(C)cc(C)c3)s2)c1.

What is the InChIKey of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is FHQMVYZSJXBINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S2/c1-15-10-16(2)12-18(11-15)27(9-5-8-23)20(28)14-30-22-26-25-21(31-22)24-17-6-4-7-19(13-17)29-3/h4,6-7,10-13H,5,9,14H2,1-3H3,(H,24,25).

What are the key properties of N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16518851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).