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

C23H35N3O3S — CID 24946802

IUPAC4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCSc1nc(NCC2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O3S/c1-2-14-30-22-19(21(27)25-18-6-4-3-5-7-18)12-13-20(26-22)24-15-16-8-10-17(11-9-16)23(28)29/h12-13,16-18H,2-11,14-15H2,1H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyDXCCQDZRHQWJET-UHFFFAOYSA-N
MW433.62 g/mol
LogP4.95
Rot. Bonds9

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

4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 24946802) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is 4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID24946802
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC Name4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCCSc1nc(NCC2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O3S/c1-2-14-30-22-19(21(27)25-18-6-4-3-5-7-18)12-13-20(26-22)24-15-16-8-10-17(11-9-16)23(28)29/h12-13,16-18H,2-11,14-15H2,1H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyDXCCQDZRHQWJET-UHFFFAOYSA-N
XLogP4.95
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 54.95
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]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 24946802) is 4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid is CCCSc1nc(NCC2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DXCCQDZRHQWJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-2-14-30-22-19(21(27)25-18-6-4-3-5-7-18)12-13-20(26-22)24-15-16-8-10-17(11-9-16)23(28)29/h12-13,16-18H,2-11,14-15H2,1H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 433.62 g/mol, XLogP of 4.95, 9 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]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24946802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).