methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate

C13H19N3O4S — CID 110277637

IUPACmethyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(N)c(C(=O)OC)s2)C1
InChIInChI=1S/C13H19N3O4S/c1-3-20-11(17)8-5-4-6-16(7-8)13-15-10(14)9(21-13)12(18)19-2/h8H,3-7,14H2,1-2H3
InChIKeyPGMOPHGGRKKBSH-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.29
Rot. Bonds4

About methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate

methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 110277637) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID110277637
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Namemethyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(N)c(C(=O)OC)s2)C1
InChIInChI=1S/C13H19N3O4S/c1-3-20-11(17)8-5-4-6-16(7-8)13-15-10(14)9(21-13)12(18)19-2/h8H,3-7,14H2,1-2H3
InChIKeyPGMOPHGGRKKBSH-UHFFFAOYSA-N
XLogP1.29
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
CID 12856243
ethyl 1-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 65168577
ethyl 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylate
CID 65208891
ethyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 53273642
methyl 2-(3-ethylpiperidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 80570547
ethyl 1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidine-3-carboxylate
CID 65275419
methyl 6-(3-ethoxycarbonylpiperidin-1-yl)-2-methylpyridine-3-carboxylate
CID 133391396
methyl 4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazole-5-carboxylate
CID 78916486
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
methyl 2-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 80569455
propyl 4-amino-2-(azepan-1-yl)-1,3-thiazole-5-carboxylate
CID 116674041

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate (CID 110277637) is methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate is CCOC(=O)C1CCCN(c2nc(N)c(C(=O)OC)s2)C1.
What is the InChIKey of methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is PGMOPHGGRKKBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-20-11(17)8-5-4-6-16(7-8)13-15-10(14)9(21-13)12(18)19-2/h8H,3-7,14H2,1-2H3.
What are the key properties of methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate?
methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3-ethoxycarbonylpiperidin-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 110277637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).