2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

C22H20ClFN2O3S — CID 46067076

IUPAC2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CCCO1)c1csc(-c2ccc(OCc3ccc(Cl)cc3)cc2F)n1
InChIInChI=1S/C22H20ClFN2O3S/c23-15-5-3-14(4-6-15)12-29-16-7-8-18(19(24)10-16)22-26-20(13-30-22)21(27)25-11-17-2-1-9-28-17/h3-8,10,13,17H,1-2,9,11-12H2,(H,25,27)
InChIKeyHXZNIEUHUVUEOJ-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.09
Rot. Bonds7

About 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 46067076) has the molecular formula C22H20ClFN2O3S and a molecular weight of 446.93 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID46067076
Molecular FormulaC22H20ClFN2O3S
Molecular Weight446.93 g/mol
Exact Mass446.09
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCC1CCCO1)c1csc(-c2ccc(OCc3ccc(Cl)cc3)cc2F)n1
InChIInChI=1S/C22H20ClFN2O3S/c23-15-5-3-14(4-6-15)12-29-16-7-8-18(19(24)10-16)22-26-20(13-30-22)21(27)25-11-17-2-1-9-28-17/h3-8,10,13,17H,1-2,9,11-12H2,(H,25,27)
InChIKeyHXZNIEUHUVUEOJ-UHFFFAOYSA-N
XLogP5.09
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 92996341
2-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42865858
2-[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42866258
2-(2-chloro-4-phenylmethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 92996325
2-[3-[(3,4-difluorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46066606
2-[3-[(4-fluorophenyl)methoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 92996299
2-[4-[(3,5-difluorophenyl)methoxy]phenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46065976
2-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 92996316
4-[(4-chlorophenoxy)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 895178
2-[(4-fluorophenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 36701839
2-[4-[(3-chlorophenyl)methoxy]-2-fluorophenyl]-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46066945
2-[(3-ethylphenoxy)methyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 24712618

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 46067076) is 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide is O=C(NCC1CCCO1)c1csc(-c2ccc(OCc3ccc(Cl)cc3)cc2F)n1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is HXZNIEUHUVUEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3S/c23-15-5-3-14(4-6-15)12-29-16-7-8-18(19(24)10-16)22-26-20(13-30-22)21(27)25-11-17-2-1-9-28-17/h3-8,10,13,17H,1-2,9,11-12H2,(H,25,27).
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 446.93 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46067076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).