2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid

C24H37N3O3S — CID 162660416

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H37N3O3S/c1-17(2)12-14-31-24-20(23(30)25-19-8-4-3-5-9-19)10-11-21(26-24)27-13-6-7-18(16-27)15-22(28)29/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,30)(H,28,29)/t18-/m0/s1
InChIKeyWYKFSXSLVCXDCH-SFHVURJKSA-N
MW447.65 g/mol
LogP4.97
Rot. Bonds9

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162660416) has the molecular formula C24H37N3O3S and a molecular weight of 447.65 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162660416
Molecular FormulaC24H37N3O3S
Molecular Weight447.65 g/mol
Exact Mass447.26
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H37N3O3S/c1-17(2)12-14-31-24-20(23(30)25-19-8-4-3-5-9-19)10-11-21(26-24)27-13-6-7-18(16-27)15-22(28)29/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,30)(H,28,29)/t18-/m0/s1
InChIKeyWYKFSXSLVCXDCH-SFHVURJKSA-N
XLogP4.97
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162660416) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid is CC(C)CCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is WYKFSXSLVCXDCH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H37N3O3S/c1-17(2)12-14-31-24-20(23(30)25-19-8-4-3-5-9-19)10-11-21(26-24)27-13-6-7-18(16-27)15-22(28)29/h10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,30)(H,28,29)/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 447.65 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162660416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).