4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid

C13H20N2O2S — CID 63126126

IUPAC4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2cnc(C)s2)CC1
InChIInChI=1S/C13H20N2O2S/c1-3-13(12(16)17)4-6-15(7-5-13)9-11-8-14-10(2)18-11/h8H,3-7,9H2,1-2H3,(H,16,17)
InChIKeySXDGCFSAYUHNSD-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.53
Rot. Bonds4

About 4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid

4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 63126126) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid
PubChem CID63126126
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2cnc(C)s2)CC1
InChIInChI=1S/C13H20N2O2S/c1-3-13(12(16)17)4-6-15(7-5-13)9-11-8-14-10(2)18-11/h8H,3-7,9H2,1-2H3,(H,16,17)
InChIKeySXDGCFSAYUHNSD-UHFFFAOYSA-N
XLogP2.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710011
7-[[2-(Trifluoromethyl)-1,3-thiazol-5-yl]methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 166288152
1-[(2-Tert-butyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 167825073
1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic Acid Hydrochloride
CID 2768433
CID 87412552
CID 87412552
(2S)-4-[methyl(1,3-thiazol-5-ylmethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 89929961
1-[[2-(Methylcarbamoyl)-1,3-thiazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 171489793
1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic Acid
CID 1482109
Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxylate
CID 2764176
Methyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxylate
CID 2764403
1-[(2-Chloro-1,3-thiazol-5-yl)methyl]piperidin-1-ium-4-carboxylate
CID 6986965
4-[(2-Methyl-1,3-thiazol-5-yl)methyl-propan-2-ylamino]butanoic acid
CID 55144831

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid (CID 63126126) is 4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(Cc2cnc(C)s2)CC1.
What is the InChIKey of 4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is SXDGCFSAYUHNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-13(12(16)17)4-6-15(7-5-13)9-11-8-14-10(2)18-11/h8H,3-7,9H2,1-2H3,(H,16,17).
What are the key properties of 4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid?
4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 63126126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).