2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid

C24H37N3O3S — CID 24947160

IUPAC2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCCCSc1nc(N2CCCC(C(C)(C)C(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H37N3O3S/c1-4-15-31-22-19(21(28)25-18-10-6-5-7-11-18)12-13-20(26-22)27-14-8-9-17(16-27)24(2,3)23(29)30/h12-13,17-18H,4-11,14-16H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyGTUDBQDYDZTOGI-UHFFFAOYSA-N
MW447.65 g/mol
LogP4.97
Rot. Bonds8

About 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid

2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 24947160) has the molecular formula C24H37N3O3S and a molecular weight of 447.65 g/mol. Its IUPAC name is 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid
PubChem CID24947160
Molecular FormulaC24H37N3O3S
Molecular Weight447.65 g/mol
Exact Mass447.26
IUPAC Name2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCCCSc1nc(N2CCCC(C(C)(C)C(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H37N3O3S/c1-4-15-31-22-19(21(28)25-18-10-6-5-7-11-18)12-13-20(26-22)27-14-8-9-17(16-27)24(2,3)23(29)30/h12-13,17-18H,4-11,14-16H2,1-3H3,(H,25,28)(H,29,30)
InChIKeyGTUDBQDYDZTOGI-UHFFFAOYSA-N
XLogP4.97
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid (CID 24947160) is 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid is CCCSc1nc(N2CCCC(C(C)(C)C(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is GTUDBQDYDZTOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3S/c1-4-15-31-22-19(21(28)25-18-10-6-5-7-11-18)12-13-20(26-22)27-14-8-9-17(16-27)24(2,3)23(29)30/h12-13,17-18H,4-11,14-16H2,1-3H3,(H,25,28)(H,29,30).
What are the key properties of 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid?
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 447.65 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 24947160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).