6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide

C15H10ClF3N4O2S — CID 39841021

IUPAC6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C15H10ClF3N4O2S/c1-2-23-6-9(11(24)8-5-7(16)3-4-10(8)23)12(25)20-14-22-21-13(26-14)15(17,18)19/h3-6H,2H2,1H3,(H,20,22,25)
InChIKeySBHHUYVUFRAWCP-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.80
Rot. Bonds3

About 6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide

6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide (PubChem CID 39841021) has the molecular formula C15H10ClF3N4O2S and a molecular weight of 402.79 g/mol. Its IUPAC name is 6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide
PubChem CID39841021
Molecular FormulaC15H10ClF3N4O2S
Molecular Weight402.79 g/mol
Exact Mass402.02
IUPAC Name6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide
SMILESCCn1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C15H10ClF3N4O2S/c1-2-23-6-9(11(24)8-5-7(16)3-4-10(8)23)12(25)20-14-22-21-13(26-14)15(17,18)19/h3-6H,2H2,1H3,(H,20,22,25)
InChIKeySBHHUYVUFRAWCP-UHFFFAOYSA-N
XLogP3.80
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide?
The IUPAC name of 6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide (CID 39841021) is 6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide?
The canonical SMILES for 6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide is CCn1cc(C(=O)Nc2nnc(C(F)(F)F)s2)c(=O)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide?
The InChIKey is SBHHUYVUFRAWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4O2S/c1-2-23-6-9(11(24)8-5-7(16)3-4-10(8)23)12(25)20-14-22-21-13(26-14)15(17,18)19/h3-6H,2H2,1H3,(H,20,22,25).
What are the key properties of 6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide?
6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide has a molecular weight of 402.79 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]quinoline-3-carboxamide is sourced from PubChem (CID 39841021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).