4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

C22H33N3O3S — CID 24946980

IUPAC4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H33N3O3S/c1-2-14-29-21-18(20(26)24-16-6-4-3-5-7-16)12-13-19(25-21)23-17-10-8-15(9-11-17)22(27)28/h12-13,15-17H,2-11,14H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyLSNUPHZZOYTURX-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.70
Rot. Bonds8

About 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid

4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 24946980) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
PubChem CID24946980
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H33N3O3S/c1-2-14-29-21-18(20(26)24-16-6-4-3-5-7-16)12-13-19(25-21)23-17-10-8-15(9-11-17)22(27)28/h12-13,15-17H,2-11,14H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyLSNUPHZZOYTURX-UHFFFAOYSA-N
XLogP4.70
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid (CID 24946980) is 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is CCCSc1nc(NC2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is LSNUPHZZOYTURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-2-14-29-21-18(20(26)24-16-6-4-3-5-7-16)12-13-19(25-21)23-17-10-8-15(9-11-17)22(27)28/h12-13,15-17H,2-11,14H2,1H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid?
4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 419.59 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24946980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).