4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine

C21H20F3N3O2S2 — CID 176658268

IUPAC4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
SMILESCc1sc(NCC(F)(F)F)nc1-c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20F3N3O2S2/c1-14-19(26-20(30-14)25-13-21(22,23)24)16-9-10-18-15(12-16)6-5-11-27(18)31(28,29)17-7-3-2-4-8-17/h2-4,7-10,12H,5-6,11,13H2,1H3,(H,25,26)
InChIKeyQMJLZBINOLTYAC-UHFFFAOYSA-N
MW467.54 g/mol
LogP5.23
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine

4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine (PubChem CID 176658268) has the molecular formula C21H20F3N3O2S2 and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
PubChem CID176658268
Molecular FormulaC21H20F3N3O2S2
Molecular Weight467.54 g/mol
Exact Mass467.09
IUPAC Name4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
SMILESCc1sc(NCC(F)(F)F)nc1-c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20F3N3O2S2/c1-14-19(26-20(30-14)25-13-21(22,23)24)16-9-10-18-15(12-16)6-5-11-27(18)31(28,29)17-7-3-2-4-8-17/h2-4,7-10,12H,5-6,11,13H2,1H3,(H,25,26)
InChIKeyQMJLZBINOLTYAC-UHFFFAOYSA-N
XLogP5.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine (CID 176658268) is 4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine is Cc1sc(NCC(F)(F)F)nc1-c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine?
The InChIKey is QMJLZBINOLTYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S2/c1-14-19(26-20(30-14)25-13-21(22,23)24)16-9-10-18-15(12-16)6-5-11-27(18)31(28,29)17-7-3-2-4-8-17/h2-4,7-10,12H,5-6,11,13H2,1H3,(H,25,26).
What are the key properties of 4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine?
4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine has a molecular weight of 467.54 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-5-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 176658268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).