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

C16H24N2O4S — CID 138054100

IUPAC4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O
InChIInChI=1S/C16H24N2O4S/c1-10-13(14(19)20)23-12(17-10)9-11-5-7-18(8-6-11)15(21)22-16(2,3)4/h11H,5-9H2,1-4H3,(H,19,20)
InChIKeyCLGYUXCQZZIKOD-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.34
Rot. Bonds3

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

4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 138054100) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID138054100
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O
InChIInChI=1S/C16H24N2O4S/c1-10-13(14(19)20)23-12(17-10)9-11-5-7-18(8-6-11)15(21)22-16(2,3)4/h11H,5-9H2,1-4H3,(H,19,20)
InChIKeyCLGYUXCQZZIKOD-UHFFFAOYSA-N
XLogP3.34
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}-4-methyl-1,3-thiazole-5-carboxylic acid
CID 2795533
2-{1-[(Tert-butoxy)carbonyl]piperidin-3-yl}-4-methyl-1,3-thiazole-5-carboxylic acid
CID 91811970
4-Methyl-2-(1-methylpiperidin-4-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride
CID 119106362
4-Methyl-2-(1-methylpiperidin-3-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride
CID 137935761
4-Methyl-2-(1-methylpiperidin-4-yl)thiazole-5-carboxylic acid
CID 91811977
2-[(4-Methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 82227472
4-Methyl-2-(1-methylpiperidin-3-yl)thiazole-5-carboxylic acid
CID 91811971
2-[2-(4-Methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 94971363
2-[(3-Methylpiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 112474603
2-[2-(3-Methylpiperidin-1-yl)ethyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 112474634
Ethyl 2-[1-(2-fluoroethoxycarbonyl)piperidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 137935017
4-Methyl-2-{[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl}-1,3-thiazole-5-carboxylic acid
CID 165921122

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid (CID 138054100) is 4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CC2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is CLGYUXCQZZIKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-10-13(14(19)20)23-12(17-10)9-11-5-7-18(8-6-11)15(21)22-16(2,3)4/h11H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 340.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 138054100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).