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

C17H19ClN2O2S — CID 3561730

IUPAC1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cnccc1C(c1ccc(Cl)s1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H19ClN2O2S/c1-11-9-19-7-6-13(11)16(14-4-5-15(18)23-14)20-8-2-3-12(10-20)17(21)22/h4-7,9,12,16H,2-3,8,10H2,1H3,(H,21,22)
InChIKeyMVELNUYMUKOFAM-UHFFFAOYSA-N
MW350.87 g/mol
LogP3.99
Rot. Bonds4

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

1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3561730) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
PubChem CID3561730
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cnccc1C(c1ccc(Cl)s1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C17H19ClN2O2S/c1-11-9-19-7-6-13(11)16(14-4-5-15(18)23-14)20-8-2-3-12(10-20)17(21)22/h4-7,9,12,16H,2-3,8,10H2,1H3,(H,21,22)
InChIKeyMVELNUYMUKOFAM-UHFFFAOYSA-N
XLogP3.99
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methyl-4-pyridinyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3521206
1-[(5-chlorothiophen-2-yl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4316282
1-[(5-chlorothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 5202248
1-[(5-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4684788
1-[(3-methyl-4-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664312
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3402819
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 5003314
1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4299177
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798
1-[(4-propan-2-ylphenyl)-pyridin-3-ylmethyl]piperidine-3-carboxylic acid
CID 5009193

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid (CID 3561730) is 1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid is Cc1cnccc1C(c1ccc(Cl)s1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is MVELNUYMUKOFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-11-9-19-7-6-13(11)16(14-4-5-15(18)23-14)20-8-2-3-12(10-20)17(21)22/h4-7,9,12,16H,2-3,8,10H2,1H3,(H,21,22).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 350.87 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3561730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).