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

C23H35N3O4S — CID 24947349

IUPAC2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid
SMILESCCCSc1nc(N2CCCC(OC(C)C(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O4S/c1-3-14-31-22-19(21(27)24-17-8-5-4-6-9-17)11-12-20(25-22)26-13-7-10-18(15-26)30-16(2)23(28)29/h11-12,16-18H,3-10,13-15H2,1-2H3,(H,24,27)(H,28,29)
InChIKeySDBPYWSWQDSKDL-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.10
Rot. Bonds9

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

2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid (PubChem CID 24947349) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid
PubChem CID24947349
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid
SMILESCCCSc1nc(N2CCCC(OC(C)C(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O4S/c1-3-14-31-22-19(21(27)24-17-8-5-4-6-9-17)11-12-20(25-22)26-13-7-10-18(15-26)30-16(2)23(28)29/h11-12,16-18H,3-10,13-15H2,1-2H3,(H,24,27)(H,28,29)
InChIKeySDBPYWSWQDSKDL-UHFFFAOYSA-N
XLogP4.10
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]-2-methylpropanoic acid
CID 24947351
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
[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl] cyclopropanecarboxylate
CID 67246238
N-(oxan-4-yl)-6-piperidin-1-yl-2-propylsulfanylpyridine-3-carboxamide
CID 141207988
methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate
CID 59830718
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
4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 24946798
1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-1-ium-1-carboxylic acid
CID 69178250
3-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]propanoic acid
CID 24946976
(3S)-1-[5-(2-adamantylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 24947908
methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
CID 66877115
2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162661512

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid?
The IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid (CID 24947349) is 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid.
What is the SMILES notation for 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid?
The canonical SMILES for 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid is CCCSc1nc(N2CCCC(OC(C)C(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid?
The InChIKey is SDBPYWSWQDSKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-3-14-31-22-19(21(27)24-17-8-5-4-6-9-17)11-12-20(25-22)26-13-7-10-18(15-26)30-16(2)23(28)29/h11-12,16-18H,3-10,13-15H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid?
2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid has a molecular weight of 449.62 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]oxypropanoic acid is sourced from PubChem (CID 24947349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).