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

C16H18N4OS3 — CID 7692214

IUPACN-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCCSc1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)s1
InChIInChI=1S/C16H18N4OS3/c1-3-22-15-18-19-16(24-15)23-11-14(21)20(10-4-9-17)13-7-5-12(2)6-8-13/h5-8H,3-4,10-11H2,1-2H3
InChIKeyBWSHGQMRFBMUJM-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.00
Rot. Bonds8

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

N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 7692214) has the molecular formula C16H18N4OS3 and a molecular weight of 378.55 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID7692214
Molecular FormulaC16H18N4OS3
Molecular Weight378.55 g/mol
Exact Mass378.06
IUPAC NameN-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCCSc1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)s1
InChIInChI=1S/C16H18N4OS3/c1-3-22-15-18-19-16(24-15)23-11-14(21)20(10-4-9-17)13-7-5-12(2)6-8-13/h5-8H,3-4,10-11H2,1-2H3
InChIKeyBWSHGQMRFBMUJM-UHFFFAOYSA-N
XLogP4.00
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 55375669
N-(2-cyanoethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 2088074
N-(2-cyanoethyl)-2-(2,6-dichlorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7466907
N-(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 2086785
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 16500070
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615643
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2607901
N-(2-cyanoethyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 8838331
N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16518851
N-(2-cyanoethyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 78761794
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7168672
N-(2-cyanoethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 7896485

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide (CID 7692214) is N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide is CCSc1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)s1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is BWSHGQMRFBMUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS3/c1-3-22-15-18-19-16(24-15)23-11-14(21)20(10-4-9-17)13-7-5-12(2)6-8-13/h5-8H,3-4,10-11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide?
N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 378.55 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 7692214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).