1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C19H28N4O3S — CID 122123973

IUPAC1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCc2cnc(SC3CCCC3)nc2)C1
InChIInChI=1S/C19H28N4O3S/c1-13-8-15(17(24)25)12-23(11-13)19(26)20-7-6-14-9-21-18(22-10-14)27-16-4-2-3-5-16/h9-10,13,15-16H,2-8,11-12H2,1H3,(H,20,26)(H,24,25)
InChIKeyHNIQOALDRXLQGU-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.81
Rot. Bonds6

About 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122123973) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122123973
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NCCc2cnc(SC3CCCC3)nc2)C1
InChIInChI=1S/C19H28N4O3S/c1-13-8-15(17(24)25)12-23(11-13)19(26)20-7-6-14-9-21-18(22-10-14)27-16-4-2-3-5-16/h9-10,13,15-16H,2-8,11-12H2,1H3,(H,20,26)(H,24,25)
InChIKeyHNIQOALDRXLQGU-UHFFFAOYSA-N
XLogP2.81
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.81
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]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122123973) is 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NCCc2cnc(SC3CCCC3)nc2)C1.
What is the InChIKey of 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is HNIQOALDRXLQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-13-8-15(17(24)25)12-23(11-13)19(26)20-7-6-14-9-21-18(22-10-14)27-16-4-2-3-5-16/h9-10,13,15-16H,2-8,11-12H2,1H3,(H,20,26)(H,24,25).
What are the key properties of 1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(2-cyclopentylsulfanylpyrimidin-5-yl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 392.53 g/mol, XLogP of 2.81, 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]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122123973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).