[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

C24H21FN2O3S — CID 16577186

IUPAC[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESO=C(OCc1ncc(-c2ccc(F)cc2)o1)C1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C24H21FN2O3S/c25-16-11-9-15(10-12-16)20-13-26-22(30-20)14-29-24(28)18-6-2-1-5-17(18)23-27-19-7-3-4-8-21(19)31-23/h3-4,7-13,17-18H,1-2,5-6,14H2
InChIKeyGCKVRJBVOSOVEN-UHFFFAOYSA-N
MW436.51 g/mol
LogP6.11
Rot. Bonds5

About [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate

[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (PubChem CID 16577186) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
PubChem CID16577186
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
SMILESO=C(OCc1ncc(-c2ccc(F)cc2)o1)C1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C24H21FN2O3S/c25-16-11-9-15(10-12-16)20-13-26-22(30-20)14-29-24(28)18-6-2-1-5-17(18)23-27-19-7-3-4-8-21(19)31-23/h3-4,7-13,17-18H,1-2,5-6,14H2
InChIKeyGCKVRJBVOSOVEN-UHFFFAOYSA-N
XLogP6.11
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cis-naphthalen-1-ylmethyl (1S,2R)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 7872433
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16611743
(4-cyanophenyl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 4783147
(1-propyltetrazol-5-yl)methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 18230104
(5-phenyl-1,3-oxazol-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 46660959
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-morpholin-4-ylmethanone
CID 47007759
cis-(1R,2S)-N-(4-amino-4-oxobutyl)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 94667553
cis-[(1S)-1-cyanoethyl] (1R,2S)-2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 11925583
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560627
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 16560626
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672040

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate (CID 16577186) is [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is O=C(OCc1ncc(-c2ccc(F)cc2)o1)C1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
The InChIKey is GCKVRJBVOSOVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c25-16-11-9-15(10-12-16)20-13-26-22(30-20)14-29-24(28)18-6-2-1-5-17(18)23-27-19-7-3-4-8-21(19)31-23/h3-4,7-13,17-18H,1-2,5-6,14H2.
What are the key properties of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate?
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 16577186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).