4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C16H13F3N4O2S — CID 42589553

IUPAC4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCC(C)c1nnc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)s1
InChIInChI=1S/C16H13F3N4O2S/c1-7(2)14-22-23-15(26-14)21-13(25)9-6-20-11-8(12(9)24)4-3-5-10(11)16(17,18)19/h3-7H,1-2H3,(H,20,24)(H,21,23,25)
InChIKeyMXJQUBYAYYDYOM-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.77
Rot. Bonds3

About 4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 42589553) has the molecular formula C16H13F3N4O2S and a molecular weight of 382.37 g/mol. Its IUPAC name is 4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID42589553
Molecular FormulaC16H13F3N4O2S
Molecular Weight382.37 g/mol
Exact Mass382.07
IUPAC Name4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCC(C)c1nnc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)s1
InChIInChI=1S/C16H13F3N4O2S/c1-7(2)14-22-23-15(26-14)21-13(25)9-6-20-11-8(12(9)24)4-3-5-10(11)16(17,18)19/h3-7H,1-2H3,(H,20,24)(H,21,23,25)
InChIKeyMXJQUBYAYYDYOM-UHFFFAOYSA-N
XLogP3.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,4-dihydroquinoline-3-carboxamide
CID 1900573
4-hydroxy-2-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)quinoline-6-carboxamide
CID 17028115
4-hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)quinoline-3-carboxamide
CID 17596688
6-fluoro-4-hydroxy-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)quinoline-3-carboxamide
CID 17028164
6-fluoro-4-hydroxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)quinoline-3-carboxamide
CID 17028167
6-chloro-1-ethyl-4-oxo-N-(5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl)-1,4-dihydroquinoline-3-carboxamide
CID 39841021
4-hydroxy-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)quinoline-3-carboxamide
CID 17603411
8-chloro-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-hydroxyquinoline-3-carboxamide
CID 17028130
4-(8-methyl-4-oxoquinazolin-3-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 32017449
2-(4-oxocinnolin-1-yl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 45852162
6-fluoro-4-hydroxy-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)quinoline-3-carboxamide
CID 17028165
4-hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)quinoline-3-carboxamide
CID 17594729

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of 4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 42589553) is 4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for 4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is CC(C)c1nnc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)s1.
What is the InChIKey of 4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is MXJQUBYAYYDYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S/c1-7(2)14-22-23-15(26-14)21-13(25)9-6-20-11-8(12(9)24)4-3-5-10(11)16(17,18)19/h3-7H,1-2H3,(H,20,24)(H,21,23,25).
What are the key properties of 4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 382.37 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 42589553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).