N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide

C14H12N4OS2 — CID 2121796

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2ccc3ccccc3n2)s1
InChIInChI=1S/C14H12N4OS2/c1-2-20-14-18-17-13(21-14)16-12(19)11-8-7-9-5-3-4-6-10(9)15-11/h3-8H,2H2,1H3,(H,16,17,19)
InChIKeyDUUWHYWCCQNXKS-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.45
Rot. Bonds4

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide (PubChem CID 2121796) has the molecular formula C14H12N4OS2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide
PubChem CID2121796
Molecular FormulaC14H12N4OS2
Molecular Weight316.41 g/mol
Exact Mass316.05
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide
SMILESCCSc1nnc(NC(=O)c2ccc3ccccc3n2)s1
InChIInChI=1S/C14H12N4OS2/c1-2-20-14-18-17-13(21-14)16-12(19)11-8-7-9-5-3-4-6-10(9)15-11/h3-8H,2H2,1H3,(H,16,17,19)
InChIKeyDUUWHYWCCQNXKS-UHFFFAOYSA-N
XLogP3.45
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.45
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

N-(4-methyl-1,3-thiazol-2-yl)quinoline-2-carboxamide
CID 2105353
N-(5-ethyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide
CID 4379471
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-phenylquinoline-4-carboxamide
CID 1186276
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide
CID 2091388
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
CID 2114858
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-quinolinecarboxamide
CID 2441420
2,3-diethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoxaline-6-carboxamide
CID 2446271
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-phenyl-4-quinolinecarboxamide
CID 2914673
N-(5-neopentyl-1,3,4-thiadiazol-2-yl)-2-phenyl-4-quinolinecarboxamide
CID 4615861
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methylquinoline-4-carboxamide
CID 2083477
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methylquinoline-4-carboxamide
CID 2125800
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 2162917

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide (CID 2121796) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide is CCSc1nnc(NC(=O)c2ccc3ccccc3n2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide?
The InChIKey is DUUWHYWCCQNXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS2/c1-2-20-14-18-17-13(21-14)16-12(19)11-8-7-9-5-3-4-6-10(9)15-11/h3-8H,2H2,1H3,(H,16,17,19).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide has a molecular weight of 316.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)quinoline-2-carboxamide is sourced from PubChem (CID 2121796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).