ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate

C20H27N2O4S+ — CID 8772859

IUPACethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2csc(-c3cccc(OC)c3OC)n2)CC1
InChIInChI=1S/C20H26N2O4S/c1-4-26-20(23)14-8-10-22(11-9-14)12-15-13-27-19(21-15)16-6-5-7-17(24-2)18(16)25-3/h5-7,13-14H,4,8-12H2,1-3H3/p+1
InChIKeyNZTHKCOGLRUQKX-UHFFFAOYSA-O
MW391.51 g/mol
LogP2.19
Rot. Bonds7

About ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate

ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate (PubChem CID 8772859) has the molecular formula C20H27N2O4S+ and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
PubChem CID8772859
Molecular FormulaC20H27N2O4S+
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Nameethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](Cc2csc(-c3cccc(OC)c3OC)n2)CC1
InChIInChI=1S/C20H26N2O4S/c1-4-26-20(23)14-8-10-22(11-9-14)12-15-13-27-19(21-15)16-6-5-7-17(24-2)18(16)25-3/h5-7,13-14H,4,8-12H2,1-3H3/p+1
InChIKeyNZTHKCOGLRUQKX-UHFFFAOYSA-O
XLogP2.19
TPSA62.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

(3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-3-carboxamide
CID 8543713
ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
CID 39981170
2-(2,3-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 145341916
N-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 60672836
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
ethyl 4-[2-(2,3-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 36759632
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
ethyl 2-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 15336769
2-[[2-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 45492200
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(2-chlorobenzoyl)amino]propanoate
CID 55306942
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl quinoline-2-carboxylate
CID 7813128

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate (CID 8772859) is ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](Cc2csc(-c3cccc(OC)c3OC)n2)CC1.
What is the InChIKey of ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?
The InChIKey is NZTHKCOGLRUQKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O4S/c1-4-26-20(23)14-8-10-22(11-9-14)12-15-13-27-19(21-15)16-6-5-7-17(24-2)18(16)25-3/h5-7,13-14H,4,8-12H2,1-3H3/p+1.
What are the key properties of ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8772859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).