4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid

C17H18N2O4S — CID 70711344

IUPAC4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
SMILESCc1cccc(OC2(C(=O)O)CCN(C(=O)c3cscn3)CC2)c1
InChIInChI=1S/C17H18N2O4S/c1-12-3-2-4-13(9-12)23-17(16(21)22)5-7-19(8-6-17)15(20)14-10-24-11-18-14/h2-4,9-11H,5-8H2,1H3,(H,21,22)
InChIKeyUKXDGRDLWNTIMM-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.59
Rot. Bonds4

About 4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid

4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid (PubChem CID 70711344) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
PubChem CID70711344
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
SMILESCc1cccc(OC2(C(=O)O)CCN(C(=O)c3cscn3)CC2)c1
InChIInChI=1S/C17H18N2O4S/c1-12-3-2-4-13(9-12)23-17(16(21)22)5-7-19(8-6-17)15(20)14-10-24-11-18-14/h2-4,9-11H,5-8H2,1H3,(H,21,22)
InChIKeyUKXDGRDLWNTIMM-UHFFFAOYSA-N
XLogP2.59
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylphenoxy)cyclopropane-1-carboxylic acid
CID 83920700
4-(3-methylphenoxy)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 56890009
1-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
CID 56900428
4-ethyl-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 63125222
3-(3-methylphenoxy)thiolane-3-carboxylic acid
CID 82236589
[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 24712422
ethyl 4-(1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 55143433
1-[(4-aminocyclohexyl)methyl]-4-(3-methylphenoxy)piperidine-4-carboxylic acid
CID 56883083
[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110250248
4-(3-methylphenoxy)-1-(oxolan-3-ylmethyl)piperidine-4-carboxylic acid
CID 70788551
4-methyl-1-(1,3-thiazole-4-carbonyl)piperidine-4-carbothioamide
CID 107161029
azocan-1-yl(1,3-thiazol-4-yl)methanone
CID 62045313

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid (CID 70711344) is 4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid is Cc1cccc(OC2(C(=O)O)CCN(C(=O)c3cscn3)CC2)c1.
What is the InChIKey of 4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is UKXDGRDLWNTIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-3-2-4-13(9-12)23-17(16(21)22)5-7-19(8-6-17)15(20)14-10-24-11-18-14/h2-4,9-11H,5-8H2,1H3,(H,21,22).
What are the key properties of 4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid?
4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 70711344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).