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

C19H18N4O2S2 — CID 3690413

IUPAC2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)c1
InChIInChI=1S/C19H18N4O2S2/c1-12-6-5-8-14(10-12)20-16(24)11-26-19-23-22-18(27-19)21-17(25)15-9-4-3-7-13(15)2/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyCMROIDDZYYKJBH-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.14
Rot. Bonds6

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

2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3690413) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3690413
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)c1
InChIInChI=1S/C19H18N4O2S2/c1-12-6-5-8-14(10-12)20-16(24)11-26-19-23-22-18(27-19)21-17(25)15-9-4-3-7-13(15)2/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22,25)
InChIKeyCMROIDDZYYKJBH-UHFFFAOYSA-N
XLogP4.14
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
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

2-chloro-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4225827
2-methyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42388463
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
methyl 4-[[2-[[5-[(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 42388466
4,5-dimethoxy-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 16800681
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 2660669
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 1327176
N-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 43814560
N-[5-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 44956481
N-(3,4-difluorophenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4851637
N-(3,4-dimethoxyphenyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9118590
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 40833665

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide (CID 3690413) is 2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is Cc1cccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)c1.
What is the InChIKey of 2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is CMROIDDZYYKJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-12-6-5-8-14(10-12)20-16(24)11-26-19-23-22-18(27-19)21-17(25)15-9-4-3-7-13(15)2/h3-10H,11H2,1-2H3,(H,20,24)(H,21,22,25).
What are the key properties of 2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide?
2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 398.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3690413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).