[4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone

C22H19ClF3N5O2S — CID 66840408

IUPAC[4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc(C(F)(F)F)cc(Cl)c2c1)N1CCN(C2CN(C(=O)c3nccs3)C2)CC1
InChIInChI=1S/C22H19ClF3N5O2S/c23-16-10-18(22(24,25)26)28-17-2-1-13(9-15(16)17)20(32)30-6-4-29(5-7-30)14-11-31(12-14)21(33)19-27-3-8-34-19/h1-3,8-10,14H,4-7,11-12H2
InChIKeyMUKQABPYDLPWHH-UHFFFAOYSA-N
MW509.94 g/mol
LogP3.65
Rot. Bonds3

About [4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone

[4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone (PubChem CID 66840408) has the molecular formula C22H19ClF3N5O2S and a molecular weight of 509.94 g/mol. Its IUPAC name is [4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
PubChem CID66840408
Molecular FormulaC22H19ClF3N5O2S
Molecular Weight509.94 g/mol
Exact Mass509.09
IUPAC Name[4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc2nc(C(F)(F)F)cc(Cl)c2c1)N1CCN(C2CN(C(=O)c3nccs3)C2)CC1
InChIInChI=1S/C22H19ClF3N5O2S/c23-16-10-18(22(24,25)26)28-17-2-1-13(9-15(16)17)20(32)30-6-4-29(5-7-30)14-11-31(12-14)21(33)19-27-3-8-34-19/h1-3,8-10,14H,4-7,11-12H2
InChIKeyMUKQABPYDLPWHH-UHFFFAOYSA-N
XLogP3.65
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.94
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-phenyl-3H-benzimidazol-5-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840197
(2-phenyl-3H-benzimidazol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840347
[6-chloro-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66841152
[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[6-(trifluoromethyl)furo[2,3-b]pyridin-2-yl]methanone
CID 66840140
[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 123497602
[1-(2,2-difluoroethyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 59625878
(1-pyrimidin-2-ylindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66839937
(3-phenyl-1H-indol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840730
[6-phenyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840728
[1-(5-chloro-2-pyridinyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232112
(4-pyrimidin-5-ylphenyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840043
(2,3-diphenyl-1H-indol-6-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840418

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of [4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone (CID 66840408) is [4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for [4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccc2nc(C(F)(F)F)cc(Cl)c2c1)N1CCN(C2CN(C(=O)c3nccs3)C2)CC1.
What is the InChIKey of [4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is MUKQABPYDLPWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2S/c23-16-10-18(22(24,25)26)28-17-2-1-13(9-15(16)17)20(32)30-6-4-29(5-7-30)14-11-31(12-14)21(33)19-27-3-8-34-19/h1-3,8-10,14H,4-7,11-12H2.
What are the key properties of [4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
[4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 509.94 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(trifluoromethyl)quinolin-6-yl]-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 66840408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).