5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

C15H22N2O3S — CID 122117781

IUPAC5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)Cc1nc(C(=O)N2CC(C)CC(C(=O)O)C2)cs1
InChIInChI=1S/C15H22N2O3S/c1-9(2)4-13-16-12(8-21-13)14(18)17-6-10(3)5-11(7-17)15(19)20/h8-11H,4-7H2,1-3H3,(H,19,20)
InChIKeyLAIOEPPMVHHMKE-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.52
Rot. Bonds4

About 5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid

5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122117781) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID122117781
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)Cc1nc(C(=O)N2CC(C)CC(C(=O)O)C2)cs1
InChIInChI=1S/C15H22N2O3S/c1-9(2)4-13-16-12(8-21-13)14(18)17-6-10(3)5-11(7-17)15(19)20/h8-11H,4-7H2,1-3H3,(H,19,20)
InChIKeyLAIOEPPMVHHMKE-UHFFFAOYSA-N
XLogP2.52
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355020
(3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950781
5-methyl-1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122117889
[3-(2-methylpropoxy)pyrrolidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 136514652
(2R)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371872
1-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117917
2-[methyl-[[(2S)-4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]morpholin-2-yl]methyl]amino]acetic acid
CID 129475590
5-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122117136
1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118299
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790
(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid (CID 122117781) is 5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is CC(C)Cc1nc(C(=O)N2CC(C)CC(C(=O)O)C2)cs1.
What is the InChIKey of 5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is LAIOEPPMVHHMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-9(2)4-13-16-12(8-21-13)14(18)17-6-10(3)5-11(7-17)15(19)20/h8-11H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122117781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).