2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C15H19BrN4O3S3 — CID 100508571

IUPAC2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)CSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C15H19BrN4O3S3/c1-10(2)9-24-15-19-18-14(25-15)17-13(21)8-20(26(3,22)23)12-6-4-11(16)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,17,18,21)
InChIKeyKETODOBJOSOZHD-UHFFFAOYSA-N
MW479.45 g/mol
LogP3.45
Rot. Bonds8

About 2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100508571) has the molecular formula C15H19BrN4O3S3 and a molecular weight of 479.45 g/mol. Its IUPAC name is 2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID100508571
Molecular FormulaC15H19BrN4O3S3
Molecular Weight479.45 g/mol
Exact Mass477.98
IUPAC Name2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(C)CSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C15H19BrN4O3S3/c1-10(2)9-24-15-19-18-14(25-15)17-13(21)8-20(26(3,22)23)12-6-4-11(16)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,17,18,21)
InChIKeyKETODOBJOSOZHD-UHFFFAOYSA-N
XLogP3.45
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 53.45
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-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100666651
2-[N-(dimethylsulfamoyl)anilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100752730
2-[(4-bromophenyl)methylsulfanyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100759898
methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764829
2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100719302
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100582895
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100633461
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133184813
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133210380
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100771895
2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210173

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 100508571) is 2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is CC(C)CSc1nnc(NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)s1.
What is the InChIKey of 2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is KETODOBJOSOZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O3S3/c1-10(2)9-24-15-19-18-14(25-15)17-13(21)8-20(26(3,22)23)12-6-4-11(16)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,17,18,21).
What are the key properties of 2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 479.45 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100508571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).