1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid

C16H24N2O2S — CID 79954124

IUPAC1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESCC1SCCCC1N1CCC(n2cccc2C(=O)O)CC1
InChIInChI=1S/C16H24N2O2S/c1-12-14(5-3-11-21-12)17-9-6-13(7-10-17)18-8-2-4-15(18)16(19)20/h2,4,8,12-14H,3,5-7,9-11H2,1H3,(H,19,20)
InChIKeyNISLHKNQNIXELD-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.11
Rot. Bonds3

About 1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid

1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid (PubChem CID 79954124) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid
PubChem CID79954124
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESCC1SCCCC1N1CCC(n2cccc2C(=O)O)CC1
InChIInChI=1S/C16H24N2O2S/c1-12-14(5-3-11-21-12)17-9-6-13(7-10-17)18-8-2-4-15(18)16(19)20/h2,4,8,12-14H,3,5-7,9-11H2,1H3,(H,19,20)
InChIKeyNISLHKNQNIXELD-UHFFFAOYSA-N
XLogP3.11
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid (CID 79954124) is 1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid is CC1SCCCC1N1CCC(n2cccc2C(=O)O)CC1.
What is the InChIKey of 1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The InChIKey is NISLHKNQNIXELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-14(5-3-11-21-12)17-9-6-13(7-10-17)18-8-2-4-15(18)16(19)20/h2,4,8,12-14H,3,5-7,9-11H2,1H3,(H,19,20).
What are the key properties of 1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid?
1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid has a molecular weight of 308.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylthian-3-yl)piperidin-4-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79954124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).