5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride

C22H20Cl2FN3OS — CID 160926995

IUPAC5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride
SMILESCc1nc(C)c(-c2csc(Cc3ccc(CCc4ccc(Cl)cc4F)cn3)n2)o1.Cl
InChIInChI=1S/C22H19ClFN3OS.ClH/c1-13-22(28-14(2)26-13)20-12-29-21(27-20)10-18-8-4-15(11-25-18)3-5-16-6-7-17(23)9-19(16)24;/h4,6-9,11-12H,3,5,10H2,1-2H3;1H
InChIKeyTXLHBKJKECIMMP-UHFFFAOYSA-N
MW464.39 g/mol
LogP6.40
Rot. Bonds6

About 5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride

5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride (PubChem CID 160926995) has the molecular formula C22H20Cl2FN3OS and a molecular weight of 464.39 g/mol. Its IUPAC name is 5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride
PubChem CID160926995
Molecular FormulaC22H20Cl2FN3OS
Molecular Weight464.39 g/mol
Exact Mass463.07
IUPAC Name5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride
SMILESCc1nc(C)c(-c2csc(Cc3ccc(CCc4ccc(Cl)cc4F)cn3)n2)o1.Cl
InChIInChI=1S/C22H19ClFN3OS.ClH/c1-13-22(28-14(2)26-13)20-12-29-21(27-20)10-18-8-4-15(11-25-18)3-5-16-6-7-17(23)9-19(16)24;/h4,6-9,11-12H,3,5,10H2,1-2H3;1H
InChIKeyTXLHBKJKECIMMP-UHFFFAOYSA-N
XLogP6.40
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-(6-chloro-3-pyridinyl)ethyl]-2-fluoroaniline;4-chloro-N-[2-[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-3-pyridinyl]ethyl]-2-fluoroaniline;2-(6-chloro-3-pyridinyl)acetaldehyde;2-(6-chloro-3-pyridinyl)ethanol
CID 161169880
5-[2-[2-(4-chloropyrazol-1-yl)propyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole
CID 122144430
2,4-dimethyl-5-[2-[[5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-1,3-thiazole
CID 148631708
(1S)-1-[4-methyl-5-[2-[[5-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]ethanol
CID 158200538
5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 114849686
5-chloro-2-[(5-ethyl-2-pyridinyl)methyl]aniline
CID 81275485
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 102609539
5-chloro-2-[(5-ethyl-2-pyridinyl)methyl]benzaldehyde
CID 79739852
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazole
CID 134065458
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 82966778
5-chloro-3-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridin-2-amine
CID 79728660
4-(3-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,3-thiazole
CID 84567479

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride?
The IUPAC name of 5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride (CID 160926995) is 5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride.
What is the SMILES notation for 5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride?
The canonical SMILES for 5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride is Cc1nc(C)c(-c2csc(Cc3ccc(CCc4ccc(Cl)cc4F)cn3)n2)o1.Cl.
What is the InChIKey of 5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride?
The InChIKey is TXLHBKJKECIMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3OS.ClH/c1-13-22(28-14(2)26-13)20-12-29-21(27-20)10-18-8-4-15(11-25-18)3-5-16-6-7-17(23)9-19(16)24;/h4,6-9,11-12H,3,5,10H2,1-2H3;1H.
What are the key properties of 5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride?
5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride has a molecular weight of 464.39 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[5-[2-(4-chloro-2-fluorophenyl)ethyl]-2-pyridinyl]methyl]-1,3-thiazol-4-yl]-2,4-dimethyl-1,3-oxazole;hydrochloride is sourced from PubChem (CID 160926995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).