ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

C16H21N5O5S3 — CID 55602528

IUPACethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)NCc2ccccc2S(=O)(=O)N(C)C)s1
InChIInChI=1S/C16H21N5O5S3/c1-4-26-15(23)18-14-19-20-16(28-14)27-10-13(22)17-9-11-7-5-6-8-12(11)29(24,25)21(2)3/h5-8H,4,9-10H2,1-3H3,(H,17,22)(H,18,19,23)
InChIKeyVHYIHRUEWRGCGF-UHFFFAOYSA-N
MW459.58 g/mol
LogP1.77
Rot. Bonds9

About ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55602528) has the molecular formula C16H21N5O5S3 and a molecular weight of 459.58 g/mol. Its IUPAC name is ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID55602528
Molecular FormulaC16H21N5O5S3
Molecular Weight459.58 g/mol
Exact Mass459.07
IUPAC Nameethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)NCc2ccccc2S(=O)(=O)N(C)C)s1
InChIInChI=1S/C16H21N5O5S3/c1-4-26-15(23)18-14-19-20-16(28-14)27-10-13(22)17-9-11-7-5-6-8-12(11)29(24,25)21(2)3/h5-8H,4,9-10H2,1-3H3,(H,17,22)(H,18,19,23)
InChIKeyVHYIHRUEWRGCGF-UHFFFAOYSA-N
XLogP1.77
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029637
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 5193892
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833310
N-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 6483839
ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55637777
ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55504479
ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640334
ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55602504
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenoxyacetamide
CID 18561131
ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 121029628
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16500061
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 26060361

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (CID 55602528) is ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SCC(=O)NCc2ccccc2S(=O)(=O)N(C)C)s1.
What is the InChIKey of ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is VHYIHRUEWRGCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S3/c1-4-26-15(23)18-14-19-20-16(28-14)27-10-13(22)17-9-11-7-5-6-8-12(11)29(24,25)21(2)3/h5-8H,4,9-10H2,1-3H3,(H,17,22)(H,18,19,23).
What are the key properties of ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 459.58 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55602528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).