N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C21H18ClFN2O2S — CID 1176010

IUPACN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(c1cccc(F)c1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H18ClFN2O2S/c22-16-8-6-14(7-9-16)19-13-28-21(24-19)25(12-18-5-2-10-27-18)20(26)15-3-1-4-17(23)11-15/h1,3-4,6-9,11,13,18H,2,5,10,12H2/t18-/m0/s1
InChIKeyJGSCGHMNEFFVTL-SFHVURJKSA-N
MW416.91 g/mol
LogP5.43
Rot. Bonds5

About N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 1176010) has the molecular formula C21H18ClFN2O2S and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID1176010
Molecular FormulaC21H18ClFN2O2S
Molecular Weight416.91 g/mol
Exact Mass416.08
IUPAC NameN-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(c1cccc(F)c1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C21H18ClFN2O2S/c22-16-8-6-14(7-9-16)19-13-28-21(24-19)25(12-18-5-2-10-27-18)20(26)15-3-1-4-17(23)11-15/h1,3-4,6-9,11,13,18H,2,5,10,12H2/t18-/m0/s1
InChIKeyJGSCGHMNEFFVTL-SFHVURJKSA-N
XLogP5.43
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1176007
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3189646
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 42908551
2-chloro-N-(oxolan-2-ylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173521
2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1175912
4-bromo-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 3189591
4-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 7124782
6-chloro-N-[[(2R)-oxolan-2-yl]methyl]-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 33366468
N-ethyl-3-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1175847
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 97069352
2-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1172683
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-methoxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 30669342

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 1176010) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(c1cccc(F)c1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is JGSCGHMNEFFVTL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClFN2O2S/c22-16-8-6-14(7-9-16)19-13-28-21(24-19)25(12-18-5-2-10-27-18)20(26)15-3-1-4-17(23)11-15/h1,3-4,6-9,11,13,18H,2,5,10,12H2/t18-/m0/s1.
What are the key properties of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 416.91 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 1176010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).