3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide

C21H16N4O3S2 — CID 46299902

IUPAC3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccccc2)c1C(=O)Nc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C21H16N4O3S2/c1-13-17(18(28-25-13)15-10-6-3-7-11-15)19(27)22-20-23-24-21(30-20)29-12-16(26)14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,22,23,27)
InChIKeyQRZRCFUIQTVYHD-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.73
Rot. Bonds7

About 3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide

3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 46299902) has the molecular formula C21H16N4O3S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide
PubChem CID46299902
Molecular FormulaC21H16N4O3S2
Molecular Weight436.52 g/mol
Exact Mass436.07
IUPAC Name3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccccc2)c1C(=O)Nc1nnc(SCC(=O)c2ccccc2)s1
InChIInChI=1S/C21H16N4O3S2/c1-13-17(18(28-25-13)15-10-6-3-7-11-15)19(27)22-20-23-24-21(30-20)29-12-16(26)14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,22,23,27)
InChIKeyQRZRCFUIQTVYHD-UHFFFAOYSA-N
XLogP4.73
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
5-(4-chlorophenyl)-3-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 51064958
2-[[5-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7100743
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4254017
5-methyl-3-phenyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-1,2-oxazole-4-carboxamide
CID 17320867
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 52988728
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2104842
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
3,5-dimethyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 46300062
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7863263

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide (CID 46299902) is 3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide is Cc1noc(-c2ccccc2)c1C(=O)Nc1nnc(SCC(=O)c2ccccc2)s1.
What is the InChIKey of 3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is QRZRCFUIQTVYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S2/c1-13-17(18(28-25-13)15-10-6-3-7-11-15)19(27)22-20-23-24-21(30-20)29-12-16(26)14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,22,23,27).
What are the key properties of 3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide?
3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46299902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).