1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid

C16H17ClN2O2S — CID 5003314

IUPAC1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccnc2)c2ccc(Cl)s2)CC1
InChIInChI=1S/C16H17ClN2O2S/c17-14-4-3-13(22-14)15(12-2-1-7-18-10-12)19-8-5-11(6-9-19)16(20)21/h1-4,7,10-11,15H,5-6,8-9H2,(H,20,21)
InChIKeyYYSDVWAVRJEUDZ-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.68
Rot. Bonds4

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

1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid (PubChem CID 5003314) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
PubChem CID5003314
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(c2cccnc2)c2ccc(Cl)s2)CC1
InChIInChI=1S/C16H17ClN2O2S/c17-14-4-3-13(22-14)15(12-2-1-7-18-10-12)19-8-5-11(6-9-19)16(20)21/h1-4,7,10-11,15H,5-6,8-9H2,(H,20,21)
InChIKeyYYSDVWAVRJEUDZ-UHFFFAOYSA-N
XLogP3.68
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chlorothiophen-2-yl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4309563
1-[(3-methyl-4-pyridinyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 4236669
1-[(3-methyl-2-pyridinyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 5091843
1-[(5-chlorothiophen-2-yl)-(5-methyl-2-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 3455065
1-(1-pyridin-3-ylethyl)piperidine-4-carboxylic acid
CID 4272805
1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4658011
1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4043746
1-[(2,5-dimethoxyphenyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 3968223
1-[(5-chlorothiophen-2-yl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3561730
1-[(5-chlorothiophen-2-yl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3280135
1-[(3,5-dimethylphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3566427
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3387297

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid (CID 5003314) is 1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(c2cccnc2)c2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid?
The InChIKey is YYSDVWAVRJEUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c17-14-4-3-13(22-14)15(12-2-1-7-18-10-12)19-8-5-11(6-9-19)16(20)21/h1-4,7,10-11,15H,5-6,8-9H2,(H,20,21).
What are the key properties of 1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid?
1-[(5-chlorothiophen-2-yl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid has a molecular weight of 336.84 g/mol, XLogP of 3.68, 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)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5003314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).