5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid

C21H26N2O4S — CID 122489318

IUPAC5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2sc(C3CCCN(C(=O)OC(C)(C)C)C3)nc2C(=O)O)cc1
InChIInChI=1S/C21H26N2O4S/c1-13-7-9-14(10-8-13)17-16(19(24)25)22-18(28-17)15-6-5-11-23(12-15)20(26)27-21(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3,(H,24,25)
InChIKeyHMNPTQDXTGAQLP-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.93
Rot. Bonds3

About 5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid

5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 122489318) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID122489318
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(-c2sc(C3CCCN(C(=O)OC(C)(C)C)C3)nc2C(=O)O)cc1
InChIInChI=1S/C21H26N2O4S/c1-13-7-9-14(10-8-13)17-16(19(24)25)22-18(28-17)15-6-5-11-23(12-15)20(26)27-21(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3,(H,24,25)
InChIKeyHMNPTQDXTGAQLP-UHFFFAOYSA-N
XLogP4.93
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl 3-[5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-1-carboxylate
CID 166104127
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 66570313
tert-butyl 3-hydroxyazepane-1-carboxylate;toluene
CID 156749659
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-(5-amino-4-methylthiophen-2-yl)piperidine-1-carboxylate
CID 70845509
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl 3-(6-hydroxyimidazo[1,2-a]pyridin-2-yl)piperidine-1-carboxylate
CID 130407265

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid (CID 122489318) is 5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(-c2sc(C3CCCN(C(=O)OC(C)(C)C)C3)nc2C(=O)O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HMNPTQDXTGAQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-13-7-9-14(10-8-13)17-16(19(24)25)22-18(28-17)15-6-5-11-23(12-15)20(26)27-21(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3,(H,24,25).
What are the key properties of 5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid?
5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 402.52 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 122489318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).