1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid

C18H20ClNO2S — CID 4316282

IUPAC1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(Cl)s2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H20ClNO2S/c1-12-4-6-13(7-5-12)17(15-8-9-16(19)23-15)20-10-2-3-14(11-20)18(21)22/h4-9,14,17H,2-3,10-11H2,1H3,(H,21,22)
InChIKeyIUSSMUWXALHUCC-UHFFFAOYSA-N
MW349.88 g/mol
LogP4.60
Rot. Bonds4

About 1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid

1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4316282) has the molecular formula C18H20ClNO2S and a molecular weight of 349.88 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4316282
Molecular FormulaC18H20ClNO2S
Molecular Weight349.88 g/mol
Exact Mass349.09
IUPAC Name1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(c2ccc(Cl)s2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C18H20ClNO2S/c1-12-4-6-13(7-5-12)17(15-8-9-16(19)23-15)20-10-2-3-14(11-20)18(21)22/h4-9,14,17H,2-3,10-11H2,1H3,(H,21,22)
InChIKeyIUSSMUWXALHUCC-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)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4287184
1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 5202248
1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3561730
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3915873
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4320182
1-[(5-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4684788
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
1-[(4-methylsulfanylphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3465094
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 4316282) is 1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1ccc(C(c2ccc(Cl)s2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is IUSSMUWXALHUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2S/c1-12-4-6-13(7-5-12)17(15-8-9-16(19)23-15)20-10-2-3-14(11-20)18(21)22/h4-9,14,17H,2-3,10-11H2,1H3,(H,21,22).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)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-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4316282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).