N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C19H16N4O2S2 — CID 24591063

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1CC(C(=O)Nc2nnc(SCc3ccccc3)s2)c2ccccc2N1
InChIInChI=1S/C19H16N4O2S2/c24-16-10-14(13-8-4-5-9-15(13)20-16)17(25)21-18-22-23-19(27-18)26-11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,20,24)(H,21,22,25)
InChIKeyCYLGVDFOIRZQMO-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.89
Rot. Bonds5

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 24591063) has the molecular formula C19H16N4O2S2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID24591063
Molecular FormulaC19H16N4O2S2
Molecular Weight396.50 g/mol
Exact Mass396.07
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1CC(C(=O)Nc2nnc(SCc3ccccc3)s2)c2ccccc2N1
InChIInChI=1S/C19H16N4O2S2/c24-16-10-14(13-8-4-5-9-15(13)20-16)17(25)21-18-22-23-19(27-18)26-11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,20,24)(H,21,22,25)
InChIKeyCYLGVDFOIRZQMO-UHFFFAOYSA-N
XLogP3.89
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.89
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

(4R)-2-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 26005935
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 119677563
N-(4-acetyl-1,3-thiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 53498086
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,2-dimethylpropanamide
CID 3591785
(4S)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 94870419
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 55883931
1-amino-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119264879
N-(2-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46696236
2-oxo-N-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46696496
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide;hydrochloride
CID 119677545
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 74768088
(4S)-N-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 51478917

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 24591063) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is O=C1CC(C(=O)Nc2nnc(SCc3ccccc3)s2)c2ccccc2N1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is CYLGVDFOIRZQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S2/c24-16-10-14(13-8-4-5-9-15(13)20-16)17(25)21-18-22-23-19(27-18)26-11-12-6-2-1-3-7-12/h1-9,14H,10-11H2,(H,20,24)(H,21,22,25).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 24591063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).