2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C16H20N4O4S3 — CID 100719302

IUPAC2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C16H20N4O4S3/c1-4-10-25-16-19-18-15(26-16)17-14(21)11-20(27(3,22)23)12-6-8-13(9-7-12)24-5-2/h4,6-9H,1,5,10-11H2,2-3H3,(H,17,18,21)
InChIKeyLQCHRJJWDSLCGE-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.62
Rot. Bonds10

About 2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100719302) has the molecular formula C16H20N4O4S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100719302
Molecular FormulaC16H20N4O4S3
Molecular Weight428.56 g/mol
Exact Mass428.06
IUPAC Name2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESC=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C16H20N4O4S3/c1-4-10-25-16-19-18-15(26-16)17-14(21)11-20(27(3,22)23)12-6-8-13(9-7-12)24-5-2/h4,6-9H,1,5,10-11H2,2-3H3,(H,17,18,21)
InChIKeyLQCHRJJWDSLCGE-UHFFFAOYSA-N
XLogP2.62
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-ethoxyphenyl)sulfonyl-methylamino]phenoxy]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5133240
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100764146
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100695910
2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100508571
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100666651
methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764829
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100766029
2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791755
4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100654975
2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100695995
4-(4-acetylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8011769
2-(N-methylsulfonyl-4-propoxyanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100576300

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100719302) is 2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)s1.
What is the InChIKey of 2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is LQCHRJJWDSLCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S3/c1-4-10-25-16-19-18-15(26-16)17-14(21)11-20(27(3,22)23)12-6-8-13(9-7-12)24-5-2/h4,6-9H,1,5,10-11H2,2-3H3,(H,17,18,21).
What are the key properties of 2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 428.56 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100719302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).