ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate

C21H25ClN2O4S — CID 100634775

IUPACethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(COC)CCN(C(=O)c2sc(-c3ccc(Cl)cc3)nc2C)CC1
InChIInChI=1S/C21H25ClN2O4S/c1-4-28-20(26)21(13-27-3)9-11-24(12-10-21)19(25)17-14(2)23-18(29-17)15-5-7-16(22)8-6-15/h5-8H,4,9-13H2,1-3H3
InChIKeyAPJNSQUSJRSOAK-UHFFFAOYSA-N
MW436.96 g/mol
LogP4.20
Rot. Bonds6

About ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate

ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate (PubChem CID 100634775) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate
PubChem CID100634775
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Nameethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(COC)CCN(C(=O)c2sc(-c3ccc(Cl)cc3)nc2C)CC1
InChIInChI=1S/C21H25ClN2O4S/c1-4-28-20(26)21(13-27-3)9-11-24(12-10-21)19(25)17-14(2)23-18(29-17)15-5-7-16(22)8-6-15/h5-8H,4,9-13H2,1-3H3
InChIKeyAPJNSQUSJRSOAK-UHFFFAOYSA-N
XLogP4.20
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 42581499
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55902672
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119624283
[4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 38047143
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;dihydrochloride
CID 119624282
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 26718644
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 26721708
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 26721215
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 27661495
[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541192
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 110888004
[4-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 46401620

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate (CID 100634775) is ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate is CCOC(=O)C1(COC)CCN(C(=O)c2sc(-c3ccc(Cl)cc3)nc2C)CC1.
What is the InChIKey of ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate?
The InChIKey is APJNSQUSJRSOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-4-28-20(26)21(13-27-3)9-11-24(12-10-21)19(25)17-14(2)23-18(29-17)15-5-7-16(22)8-6-15/h5-8H,4,9-13H2,1-3H3.
What are the key properties of ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate?
ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate has a molecular weight of 436.96 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-4-(methoxymethyl)piperidine-4-carboxylate is sourced from PubChem (CID 100634775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).