ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C22H23FN4O3S2 — CID 15604484

IUPACethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3ccccc3F)c(-c3ccnc(S(C)=O)n3)s2)CC1
InChIInChI=1S/C22H23FN4O3S2/c1-3-30-22(28)27-12-9-14(10-13-27)20-26-18(15-6-4-5-7-16(15)23)19(31-20)17-8-11-24-21(25-17)32(2)29/h4-8,11,14H,3,9-10,12-13H2,1-2H3
InChIKeyNGOQYRRVJCXGFS-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.48
Rot. Bonds5

About ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 15604484) has the molecular formula C22H23FN4O3S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID15604484
Molecular FormulaC22H23FN4O3S2
Molecular Weight474.58 g/mol
Exact Mass474.12
IUPAC Nameethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3ccccc3F)c(-c3ccnc(S(C)=O)n3)s2)CC1
InChIInChI=1S/C22H23FN4O3S2/c1-3-30-22(28)27-12-9-14(10-13-27)20-26-18(15-6-4-5-7-16(15)23)19(31-20)17-8-11-24-21(25-17)32(2)29/h4-8,11,14H,3,9-10,12-13H2,1-2H3
InChIKeyNGOQYRRVJCXGFS-UHFFFAOYSA-N
XLogP4.48
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 15602828
4-[4-(2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine
CID 69111375
2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(furan-3-ylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66914984
(2-fluorophenyl)-[4-(4-methyl-5-pyrimidin-4-yl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 46960911
tert-butyl 4-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 68778443
tert-butyl 4-[4-[3-[[ethyl(methyl)sulfamoyl]amino]-2-fluorophenyl]-5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 172570400
CID 87897736
CID 87897736
tert-butyl 7-[2-[4-[5-(2-chloropyrimidin-4-yl)-4-[2-fluoro-3-(prop-2-enoxycarbonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 172570524
4-[4-(4-chloro-2-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-cyclopropylpyrimidin-2-amine
CID 142732897
ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate
CID 90261133
2,6-difluoro-N-[2-fluoro-3-[5-[2-(methylamino)pyrimidin-4-yl]-2-(oxan-4-yl)-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
CID 163607669
ethyl 4-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108522111

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 15604484) is ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2nc(-c3ccccc3F)c(-c3ccnc(S(C)=O)n3)s2)CC1.
What is the InChIKey of ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is NGOQYRRVJCXGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S2/c1-3-30-22(28)27-12-9-14(10-13-27)20-26-18(15-6-4-5-7-16(15)23)19(31-20)17-8-11-24-21(25-17)32(2)29/h4-8,11,14H,3,9-10,12-13H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 474.58 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15604484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).