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

C16H25N3O2S — CID 67276967

IUPAC4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)CC/N=C/c1cnc(C2CCN(C(=O)O)CC2)s1
InChIInChI=1S/C16H25N3O2S/c1-16(2,3)6-7-17-10-13-11-18-14(22-13)12-4-8-19(9-5-12)15(20)21/h10-12H,4-9H2,1-3H3,(H,20,21)/b17-10+
InChIKeyZTCZLYDXBVAPKW-LICLKQGHSA-N
MW323.46 g/mol
LogP3.86
Rot. Bonds4

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

4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 67276967) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
PubChem CID67276967
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)CC/N=C/c1cnc(C2CCN(C(=O)O)CC2)s1
InChIInChI=1S/C16H25N3O2S/c1-16(2,3)6-7-17-10-13-11-18-14(22-13)12-4-8-19(9-5-12)15(20)21/h10-12H,4-9H2,1-3H3,(H,20,21)/b17-10+
InChIKeyZTCZLYDXBVAPKW-LICLKQGHSA-N
XLogP3.86
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 167954953
4-[4-[(E)-hydroxyiminomethyl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
CID 90157530
3-[[4-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 122018345
4-(6-tert-butyl-2-pyridinyl)piperidine-1-carboxylic acid
CID 170165614
2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]acetic acid
CID 115089869
2-(1-ethylpyrrolidin-3-yl)-1,3-thiazole-5-carbaldehyde
CID 115089764
4-(5-bromothiophen-2-yl)piperidine-1-carboxylic acid
CID 66867881
tert-butyl 4-(2-benzyl-1,3-thiazol-5-yl)piperidine-1-carboxylate
CID 18187483
4-(6-methyl-2-pyridinyl)piperidine-1-carboxylic acid
CID 134498935
2-[1-(3-methylcyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 136556526
tert-butyl 4-(5-bromo-1,3-thiazol-2-yl)piperidine-1-carboxylate;tert-butyl 4-(1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 160889980
2-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 136556527

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (CID 67276967) is 4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is CC(C)(C)CC/N=C/c1cnc(C2CCN(C(=O)O)CC2)s1.
What is the InChIKey of 4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is ZTCZLYDXBVAPKW-LICLKQGHSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-16(2,3)6-7-17-10-13-11-18-14(22-13)12-4-8-19(9-5-12)15(20)21/h10-12H,4-9H2,1-3H3,(H,20,21)/b17-10+.
What are the key properties of 4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 323.46 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,3-dimethylbutyliminomethyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67276967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).