2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C17H24N4O3S3 — CID 100666651

IUPAC2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C17H24N4O3S3/c1-5-10-25-17-20-19-16(26-17)18-15(22)11-21(27(4,23)24)14-8-6-13(7-9-14)12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,18,19,22)
InChIKeyPPNWEEILNBKJAK-UHFFFAOYSA-N
MW428.61 g/mol
LogP3.57
Rot. Bonds9

About 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100666651) has the molecular formula C17H24N4O3S3 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100666651
Molecular FormulaC17H24N4O3S3
Molecular Weight428.61 g/mol
Exact Mass428.10
IUPAC Name2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C17H24N4O3S3/c1-5-10-25-17-20-19-16(26-17)18-15(22)11-21(27(4,23)24)14-8-6-13(7-9-14)12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,18,19,22)
InChIKeyPPNWEEILNBKJAK-UHFFFAOYSA-N
XLogP3.57
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100753810
2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100508571
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100582895
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100565729
methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764829
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100751769
2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133167606
2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100719302
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100766029
2-[methyl(methylsulfonyl)amino]-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 55606707
2-(N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 51343028
2-[N-(dimethylsulfamoyl)anilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100752730

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100666651) is 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCSc1nnc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)s1.
What is the InChIKey of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is PPNWEEILNBKJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S3/c1-5-10-25-17-20-19-16(26-17)18-15(22)11-21(27(4,23)24)14-8-6-13(7-9-14)12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,18,19,22).
What are the key properties of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 428.61 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100666651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).