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

C24H35N3O3S — CID 24947347

IUPAC1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCCCSc1nc(N2CCCC(C3(C(=O)O)CC3)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H35N3O3S/c1-2-15-31-22-19(21(28)25-18-8-4-3-5-9-18)10-11-20(26-22)27-14-6-7-17(16-27)24(12-13-24)23(29)30/h10-11,17-18H,2-9,12-16H2,1H3,(H,25,28)(H,29,30)
InChIKeyOBIBTFMGDXQHMI-UHFFFAOYSA-N
MW445.63 g/mol
LogP4.73
Rot. Bonds8

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

1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 24947347) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is 1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID24947347
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid
SMILESCCCSc1nc(N2CCCC(C3(C(=O)O)CC3)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C24H35N3O3S/c1-2-15-31-22-19(21(28)25-18-8-4-3-5-9-18)10-11-20(26-22)27-14-6-7-17(16-27)24(12-13-24)23(29)30/h10-11,17-18H,2-9,12-16H2,1H3,(H,25,28)(H,29,30)
InChIKeyOBIBTFMGDXQHMI-UHFFFAOYSA-N
XLogP4.73
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid (CID 24947347) is 1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid is CCCSc1nc(N2CCCC(C3(C(=O)O)CC3)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is OBIBTFMGDXQHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3S/c1-2-15-31-22-19(21(28)25-18-8-4-3-5-9-18)10-11-20(26-22)27-14-6-7-17(16-27)24(12-13-24)23(29)30/h10-11,17-18H,2-9,12-16H2,1H3,(H,25,28)(H,29,30).
What are the key properties of 1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid?
1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 445.63 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 24947347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).