4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide

C15H14N6O2S3 — CID 121029160

IUPAC4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)c3snnc3C)s2)cc1
InChIInChI=1S/C15H14N6O2S3/c1-8-3-5-10(6-4-8)16-11(22)7-24-15-20-19-14(25-15)17-13(23)12-9(2)18-21-26-12/h3-6H,7H2,1-2H3,(H,16,22)(H,17,19,23)
InChIKeyJEIJXUFCSWEERC-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.99
Rot. Bonds6

About 4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide

4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide (PubChem CID 121029160) has the molecular formula C15H14N6O2S3 and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
PubChem CID121029160
Molecular FormulaC15H14N6O2S3
Molecular Weight406.52 g/mol
Exact Mass406.03
IUPAC Name4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)c3snnc3C)s2)cc1
InChIInChI=1S/C15H14N6O2S3/c1-8-3-5-10(6-4-8)16-11(22)7-24-15-20-19-14(25-15)17-13(23)12-9(2)18-21-26-12/h3-6H,7H2,1-2H3,(H,16,22)(H,17,19,23)
InChIKeyJEIJXUFCSWEERC-UHFFFAOYSA-N
XLogP2.99
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.99
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-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974
4-tert-butyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3381054
2,2-dimethyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 5051222
N-(4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2668647
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 7096138
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
4-ethoxy-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4135306
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
CID 40832814
N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 40833307
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 121029144
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 5061988

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide (CID 121029160) is 4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide is Cc1ccc(NC(=O)CSc2nnc(NC(=O)c3snnc3C)s2)cc1.
What is the InChIKey of 4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
The InChIKey is JEIJXUFCSWEERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2S3/c1-8-3-5-10(6-4-8)16-11(22)7-24-15-20-19-14(25-15)17-13(23)12-9(2)18-21-26-12/h3-6H,7H2,1-2H3,(H,16,22)(H,17,19,23).
What are the key properties of 4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide?
4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide has a molecular weight of 406.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide is sourced from PubChem (CID 121029160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).