2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid

C22H22ClF3N4O2S — CID 123166559

IUPAC2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid
SMILESO=C(O)N(CCC1CCN(c2ccc3cc(Cl)ccc3n2)CC1)C(c1cscn1)C(F)(F)F
InChIInChI=1S/C22H22ClF3N4O2S/c23-16-2-3-17-15(11-16)1-4-19(28-17)29-8-5-14(6-9-29)7-10-30(21(31)32)20(22(24,25)26)18-12-33-13-27-18/h1-4,11-14,20H,5-10H2,(H,31,32)
InChIKeyNJKDALAHAGTSHE-UHFFFAOYSA-N
MW498.96 g/mol
LogP6.23
Rot. Bonds6

About 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid

2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid (PubChem CID 123166559) has the molecular formula C22H22ClF3N4O2S and a molecular weight of 498.96 g/mol. Its IUPAC name is 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid
PubChem CID123166559
Molecular FormulaC22H22ClF3N4O2S
Molecular Weight498.96 g/mol
Exact Mass498.11
IUPAC Name2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid
SMILESO=C(O)N(CCC1CCN(c2ccc3cc(Cl)ccc3n2)CC1)C(c1cscn1)C(F)(F)F
InChIInChI=1S/C22H22ClF3N4O2S/c23-16-2-3-17-15(11-16)1-4-19(28-17)29-8-5-14(6-9-29)7-10-30(21(31)32)20(22(24,25)26)18-12-33-13-27-18/h1-4,11-14,20H,5-10H2,(H,31,32)
InChIKeyNJKDALAHAGTSHE-UHFFFAOYSA-N
XLogP6.23
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamic acid
CID 67395655
[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl N-[2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl]carbamate
CID 141259695
2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172902586
[2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-2-(methylamino)ethyl]-(2-oxoethyl)carbamic acid
CID 87283784
2-[1-[6-(4-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid
CID 67394988
[7-(6-chloroquinolin-2-yl)-7-azaspiro[3.5]nonan-2-yl]methylcarbamic acid
CID 68761021
butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid
CID 66661044
2-[1-[6-(3-ethoxyphenyl)-2-pyridinyl]piperidin-4-yl]ethyl-(1,3-thiazol-4-ylmethyl)carbamic acid
CID 67394814
ethyl 5-[[[1-(6-chloroquinolin-2-yl)piperidin-4-yl]-ethylcarbamoyl]oxymethyl]-1,2-oxazole-3-carboxylate
CID 66660828
[1-[[1-[(6-chloroquinolin-2-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887736
1-(7-chloroquinolin-2-yl)pyrrolidine-3-carboxylic acid
CID 122048451
6-chloro-2-(4-propan-2-ylpiperazin-1-yl)quinoline;hydrochloride
CID 68859336

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid?
The IUPAC name of 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid (CID 123166559) is 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid.
What is the SMILES notation for 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid?
The canonical SMILES for 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid is O=C(O)N(CCC1CCN(c2ccc3cc(Cl)ccc3n2)CC1)C(c1cscn1)C(F)(F)F.
What is the InChIKey of 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid?
The InChIKey is NJKDALAHAGTSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2S/c23-16-2-3-17-15(11-16)1-4-19(28-17)29-8-5-14(6-9-29)7-10-30(21(31)32)20(22(24,25)26)18-12-33-13-27-18/h1-4,11-14,20H,5-10H2,(H,31,32).
What are the key properties of 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid?
2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid has a molecular weight of 498.96 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl-[2,2,2-trifluoro-1-(1,3-thiazol-4-yl)ethyl]carbamic acid is sourced from PubChem (CID 123166559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).