1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid

C15H24N2O2S — CID 122121109

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2nc(C(C)(C)C)cs2)C1
InChIInChI=1S/C15H24N2O2S/c1-10-5-11(14(18)19)7-17(6-10)8-13-16-12(9-20-13)15(2,3)4/h9-11H,5-8H2,1-4H3,(H,18,19)
InChIKeyATJONYDBJBFQBX-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.98
Rot. Bonds3

About 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121109) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121109
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2nc(C(C)(C)C)cs2)C1
InChIInChI=1S/C15H24N2O2S/c1-10-5-11(14(18)19)7-17(6-10)8-13-16-12(9-20-13)15(2,3)4/h9-11H,5-8H2,1-4H3,(H,18,19)
InChIKeyATJONYDBJBFQBX-UHFFFAOYSA-N
XLogP2.98
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954615
5-methyl-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122120995
N-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 104931022
2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole
CID 80690042
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895474
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 119917529
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole
CID 114682340
5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122125506
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N-methylpiperidin-4-amine
CID 119923466
2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 79688727
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122117781

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid (CID 122121109) is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(Cc2nc(C(C)(C)C)cs2)C1.
What is the InChIKey of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ATJONYDBJBFQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-10-5-11(14(18)19)7-17(6-10)8-13-16-12(9-20-13)15(2,3)4/h9-11H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 296.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).