4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate

C18H22N2O2S — CID 39160910

IUPAC4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2C[NH+]2CCC(C)CC2)sc1C(=O)[O-]
InChIInChI=1S/C18H22N2O2S/c1-12-7-9-20(10-8-12)11-14-5-3-4-6-15(14)17-19-13(2)16(23-17)18(21)22/h3-6,12H,7-11H2,1-2H3,(H,21,22)
InChIKeyAMSJSFMQKWGRBJ-UHFFFAOYSA-N
MW330.45 g/mol
LogP1.30
Rot. Bonds4

About 4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate

4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 39160910) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate
PubChem CID39160910
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccccc2C[NH+]2CCC(C)CC2)sc1C(=O)[O-]
InChIInChI=1S/C18H22N2O2S/c1-12-7-9-20(10-8-12)11-14-5-3-4-6-15(14)17-19-13(2)16(23-17)18(21)22/h3-6,12H,7-11H2,1-2H3,(H,21,22)
InChIKeyAMSJSFMQKWGRBJ-UHFFFAOYSA-N
XLogP1.30
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159584
4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 4319506
2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159726
1-[(2-chlorophenyl)methyl]-4-methylpiperidin-1-ium
CID 7297807
[4-(azepan-1-yl)piperidin-1-yl]-[2-(2-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 59338537
2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745206
2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 94805116
2-[4-[[bis(prop-2-enyl)azaniumyl]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 39161100
2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745227
4-methyl-2-(2-methylphenyl)-1,3-thiazole-5-carbohydrazide
CID 82425590
4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 39161075
2-(2-bromophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 43155311

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of 4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate (CID 39160910) is 4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for 4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccccc2C[NH+]2CCC(C)CC2)sc1C(=O)[O-].
What is the InChIKey of 4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is AMSJSFMQKWGRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12-7-9-20(10-8-12)11-14-5-3-4-6-15(14)17-19-13(2)16(23-17)18(21)22/h3-6,12H,7-11H2,1-2H3,(H,21,22).
What are the key properties of 4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate?
4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 39160910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).