1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

C18H20ClNO2S — CID 3984942

IUPAC1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccccc2Cl)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C18H20ClNO2S/c1-12-8-9-16(23-12)17(14-6-2-3-7-15(14)19)20-10-4-5-13(11-20)18(21)22/h2-3,6-9,13,17H,4-5,10-11H2,1H3,(H,21,22)
InChIKeyHPOIXUFRYUUZLF-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.60
Rot. Bonds4

About 1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 3984942) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID3984942
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccccc2Cl)N2CCCC(C(=O)O)C2)s1
InChIInChI=1S/C18H20ClNO2S/c1-12-8-9-16(23-12)17(14-6-2-3-7-15(14)19)20-10-4-5-13(11-20)18(21)22/h2-3,6-9,13,17H,4-5,10-11H2,1H3,(H,21,22)
InChIKeyHPOIXUFRYUUZLF-UHFFFAOYSA-N
XLogP4.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.88
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4299177
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4320182
1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3978380
1-[(2,6-dimethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4242446
1-[(5-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272913
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4316282
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046
1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3561730
1-[(5-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4684788
1-[(5-bromothiophen-2-yl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 5238577

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 3984942) is 1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is Cc1ccc(C(c2ccccc2Cl)N2CCCC(C(=O)O)C2)s1.
What is the InChIKey of 1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is HPOIXUFRYUUZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-12-8-9-16(23-12)17(14-6-2-3-7-15(14)19)20-10-4-5-13(11-20)18(21)22/h2-3,6-9,13,17H,4-5,10-11H2,1H3,(H,21,22).
What are the key properties of 1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 349.88 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3984942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).