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

C23H26N4O4S2 — CID 15602828

IUPACethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(-c3ccnc(S(C)=O)n3)s2)CC1
InChIInChI=1S/C23H26N4O4S2/c1-4-31-23(28)27-13-10-16(11-14-27)21-26-19(15-5-7-17(30-2)8-6-15)20(32-21)18-9-12-24-22(25-18)33(3)29/h5-9,12,16H,4,10-11,13-14H2,1-3H3
InChIKeyYXMYTZAZASQJOX-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.35
Rot. Bonds6

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

ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 15602828) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID15602828
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Nameethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(-c3ccnc(S(C)=O)n3)s2)CC1
InChIInChI=1S/C23H26N4O4S2/c1-4-31-23(28)27-13-10-16(11-14-27)21-26-19(15-5-7-17(30-2)8-6-15)20(32-21)18-9-12-24-22(25-18)33(3)29/h5-9,12,16H,4,10-11,13-14H2,1-3H3
InChIKeyYXMYTZAZASQJOX-UHFFFAOYSA-N
XLogP4.35
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 4-[4-(2-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 15604484
4-[5-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-hydroxy-N-methylpiperidine-1-carboxamide
CID 59486852
CID 87897736
CID 87897736
N-cyclohexyl-4-[2-(4-iminocyclohexyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 143376475
4-(4-fluorophenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-amine
CID 15604480
ethyl 3-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]pyrrolidine-1-carboxylate
CID 90261133
ethyl 4-(4-phenoxyphenyl)-2-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylate
CID 130434240
ethyl 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 676265
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-methylpyrimidin-2-amine
CID 143376446
1-[4-[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 23908185
4-(4-methoxyphenyl)-5-(4-methylphenyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-thiazole
CID 141352501
ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 143376574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 15602828) is ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2nc(-c3ccc(OC)cc3)c(-c3ccnc(S(C)=O)n3)s2)CC1.
What is the InChIKey of ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is YXMYTZAZASQJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-4-31-23(28)27-13-10-16(11-14-27)21-26-19(15-5-7-17(30-2)8-6-15)20(32-21)18-9-12-24-22(25-18)33(3)29/h5-9,12,16H,4,10-11,13-14H2,1-3H3.
What are the key properties of ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methoxyphenyl)-5-(2-methylsulfinylpyrimidin-4-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15602828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).