1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid

C21H32N3O3S+ — CID 69178250

IUPAC1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid
SMILESCCCSc1nc([N+]2(C(=O)O)CCCCC2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O3S/c1-2-15-28-20-17(19(25)22-16-9-5-3-6-10-16)11-12-18(23-20)24(21(26)27)13-7-4-8-14-24/h11-12,16H,2-10,13-15H2,1H3,(H-,22,25,26,27)/p+1
InChIKeyPTKFOCOMVHCRMC-UHFFFAOYSA-O
MW406.57 g/mol
LogP4.82
Rot. Bonds6

About 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid

1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid (PubChem CID 69178250) has the molecular formula C21H32N3O3S+ and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid
PubChem CID69178250
Molecular FormulaC21H32N3O3S+
Molecular Weight406.57 g/mol
Exact Mass406.22
IUPAC Name1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid
SMILESCCCSc1nc([N+]2(C(=O)O)CCCCC2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H31N3O3S/c1-2-15-28-20-17(19(25)22-16-9-5-3-6-10-16)11-12-18(23-20)24(21(26)27)13-7-4-8-14-24/h11-12,16H,2-10,13-15H2,1H3,(H-,22,25,26,27)/p+1
InChIKeyPTKFOCOMVHCRMC-UHFFFAOYSA-O
XLogP4.82
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid
CID 24946976
2-[4-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-2-hydroxyphenyl]acetic acid
CID 151010062
4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 24946798
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
CID 24947351
[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl] cyclopropanecarboxylate
CID 67246238
(3S,5R)-4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]adamantane-1-carboxylic acid
CID 160574706
N-(oxan-4-yl)-6-piperidin-1-yl-2-propylsulfanylpyridine-3-carboxamide
CID 141207988
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid
CID 24947349
3-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid;2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 162253105
4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid;1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 68564127
N-(4-tert-butylcyclohexyl)-2-propylsulfanylpyridine-3-carboxamide
CID 44760772
6-chloro-N-cyclohexyl-2-(propylamino)pyridine-3-carboxamide
CID 59830775

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid?
The IUPAC name of 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid (CID 69178250) is 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid.
What is the SMILES notation for 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid?
The canonical SMILES for 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid is CCCSc1nc([N+]2(C(=O)O)CCCCC2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid?
The InChIKey is PTKFOCOMVHCRMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H31N3O3S/c1-2-15-28-20-17(19(25)22-16-9-5-3-6-10-16)11-12-18(23-20)24(21(26)27)13-7-4-8-14-24/h11-12,16H,2-10,13-15H2,1H3,(H-,22,25,26,27)/p+1.
What are the key properties of 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid?
1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid has a molecular weight of 406.57 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 69178250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).