1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid

C18H26N4O3S — CID 122015582

IUPAC1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCc2cnc(SC3CCCC3)nc2)CC1
InChIInChI=1S/C18H26N4O3S/c23-16(24)14-6-9-22(10-7-14)18(25)19-8-5-13-11-20-17(21-12-13)26-15-3-1-2-4-15/h11-12,14-15H,1-10H2,(H,19,25)(H,23,24)
InChIKeyADBMVUKPOHOCPR-UHFFFAOYSA-N
MW378.50 g/mol
LogP2.56
Rot. Bonds6

About 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid

1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 122015582) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID122015582
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCc2cnc(SC3CCCC3)nc2)CC1
InChIInChI=1S/C18H26N4O3S/c23-16(24)14-6-9-22(10-7-14)18(25)19-8-5-13-11-20-17(21-12-13)26-15-3-1-2-4-15/h11-12,14-15H,1-10H2,(H,19,25)(H,23,24)
InChIKeyADBMVUKPOHOCPR-UHFFFAOYSA-N
XLogP2.56
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid (CID 122015582) is 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)NCCc2cnc(SC3CCCC3)nc2)CC1.
What is the InChIKey of 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is ADBMVUKPOHOCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c23-16(24)14-6-9-22(10-7-14)18(25)19-8-5-13-11-20-17(21-12-13)26-15-3-1-2-4-15/h11-12,14-15H,1-10H2,(H,19,25)(H,23,24).
What are the key properties of 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid?
1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 378.50 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122015582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).