4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C15H19N3O2S2 — CID 100543309

IUPAC4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccc(OCC)c(C)c2)s1
InChIInChI=1S/C15H19N3O2S2/c1-4-8-21-15-18-17-14(22-15)16-13(19)11-6-7-12(20-5-2)10(3)9-11/h6-7,9H,4-5,8H2,1-3H3,(H,16,17,19)
InChIKeyCVRQKQRLHGGYFB-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.00
Rot. Bonds7

About 4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100543309) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID100543309
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCSc1nnc(NC(=O)c2ccc(OCC)c(C)c2)s1
InChIInChI=1S/C15H19N3O2S2/c1-4-8-21-15-18-17-14(22-15)16-13(19)11-6-7-12(20-5-2)10(3)9-11/h6-7,9H,4-5,8H2,1-3H3,(H,16,17,19)
InChIKeyCVRQKQRLHGGYFB-UHFFFAOYSA-N
XLogP4.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100615854
3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100692685
4-ethoxy-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 86937929
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
3,4-diethoxy-N-[5-(1-phenylethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23880160
4-(2-oxo-2-phenylacetyl)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 19226665
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-diethoxybenzamide
CID 40833777
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
4-ethoxy-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 86938318
4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100719432
3-[(3,5-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100533668
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4,5-triethoxybenzamide
CID 18561209

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100543309) is 4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is CCCSc1nnc(NC(=O)c2ccc(OCC)c(C)c2)s1.
What is the InChIKey of 4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is CVRQKQRLHGGYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-4-8-21-15-18-17-14(22-15)16-13(19)11-6-7-12(20-5-2)10(3)9-11/h6-7,9H,4-5,8H2,1-3H3,(H,16,17,19).
What are the key properties of 4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 337.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100543309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).