N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide

C15H13F3N2O2S2 — CID 166340067

IUPACN-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide
SMILESO=C(Nc1ccc2cc(OC(F)(F)F)ccc2n1)C1CSCCS1
InChIInChI=1S/C15H13F3N2O2S2/c16-15(17,18)22-10-2-3-11-9(7-10)1-4-13(19-11)20-14(21)12-8-23-5-6-24-12/h1-4,7,12H,5-6,8H2,(H,19,20,21)
InChIKeyVWZKBIQKWVKNMG-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.92
Rot. Bonds3

About N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide

N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide (PubChem CID 166340067) has the molecular formula C15H13F3N2O2S2 and a molecular weight of 374.41 g/mol. Its IUPAC name is N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide
PubChem CID166340067
Molecular FormulaC15H13F3N2O2S2
Molecular Weight374.41 g/mol
Exact Mass374.04
IUPAC NameN-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide
SMILESO=C(Nc1ccc2cc(OC(F)(F)F)ccc2n1)C1CSCCS1
InChIInChI=1S/C15H13F3N2O2S2/c16-15(17,18)22-10-2-3-11-9(7-10)1-4-13(19-11)20-14(21)12-8-23-5-6-24-12/h1-4,7,12H,5-6,8H2,(H,19,20,21)
InChIKeyVWZKBIQKWVKNMG-UHFFFAOYSA-N
XLogP3.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide?
The IUPAC name of N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide (CID 166340067) is N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide is O=C(Nc1ccc2cc(OC(F)(F)F)ccc2n1)C1CSCCS1.
What is the InChIKey of N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide?
The InChIKey is VWZKBIQKWVKNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2S2/c16-15(17,18)22-10-2-3-11-9(7-10)1-4-13(19-11)20-14(21)12-8-23-5-6-24-12/h1-4,7,12H,5-6,8H2,(H,19,20,21).
What are the key properties of N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide?
N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide has a molecular weight of 374.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(trifluoromethoxy)quinolin-2-yl]-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 166340067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).