2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate

C16H18N2O2S — CID 39160357

IUPAC2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1csc(-c2ccc(C[NH+]3CCCCC3)cc2)n1
InChIInChI=1S/C16H18N2O2S/c19-16(20)14-11-21-15(17-14)13-6-4-12(5-7-13)10-18-8-2-1-3-9-18/h4-7,11H,1-3,8-10H2,(H,19,20)
InChIKeyVGCFGDRSSXRTFH-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.74
Rot. Bonds4

About 2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate

2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 39160357) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate
PubChem CID39160357
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1csc(-c2ccc(C[NH+]3CCCCC3)cc2)n1
InChIInChI=1S/C16H18N2O2S/c19-16(20)14-11-21-15(17-14)13-6-4-12(5-7-13)10-18-8-2-1-3-9-18/h4-7,11H,1-3,8-10H2,(H,19,20)
InChIKeyVGCFGDRSSXRTFH-UHFFFAOYSA-N
XLogP0.74
TPSA57.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 6933840
2-[2-[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 39159726
2-(4-fluorophenyl)-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 9318883
N-[(3R)-1-benzylpyrrolidin-1-ium-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 9488636
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
1-benzylpiperidin-1-ium;2,2,2-trifluoroacetate
CID 87362972
[2-(4-methylphenyl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 17474442
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
[4-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 9348379
2-[4-[[bis(prop-2-enyl)amino]methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 39160338
2-(4-cyclopropylphenyl)-1,3-thiazole-4-carboxylic acid
CID 79979819
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 64542603

Frequently Asked Questions

What is the IUPAC name of 2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate (CID 39160357) is 2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate is O=C([O-])c1csc(-c2ccc(C[NH+]3CCCCC3)cc2)n1.
What is the InChIKey of 2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is VGCFGDRSSXRTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c19-16(20)14-11-21-15(17-14)13-6-4-12(5-7-13)10-18-8-2-1-3-9-18/h4-7,11H,1-3,8-10H2,(H,19,20).
What are the key properties of 2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate?
2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(piperidin-1-ium-1-ylmethyl)phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 39160357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).