6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide

C21H27ClN2O2S — CID 59830783

IUPAC6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(Cl)nc1SC1CCCC1
InChIInChI=1S/C21H27ClN2O2S/c22-17-6-5-16(20(23-17)27-15-3-1-2-4-15)19(25)24-18-13-7-12-8-14(18)11-21(26,9-12)10-13/h5-6,12-15,18,26H,1-4,7-11H2,(H,24,25)
InChIKeyLWBVFDWCVLPQLE-UHFFFAOYSA-N
MW406.98 g/mol
LogP4.44
Rot. Bonds4

About 6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide

6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide (PubChem CID 59830783) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide
PubChem CID59830783
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(Cl)nc1SC1CCCC1
InChIInChI=1S/C21H27ClN2O2S/c22-17-6-5-16(20(23-17)27-15-3-1-2-4-15)19(25)24-18-13-7-12-8-14(18)11-21(26,9-12)10-13/h5-6,12-15,18,26H,1-4,7-11H2,(H,24,25)
InChIKeyLWBVFDWCVLPQLE-UHFFFAOYSA-N
XLogP4.44
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide (CID 59830783) is 6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(Cl)nc1SC1CCCC1.
What is the InChIKey of 6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide?
The InChIKey is LWBVFDWCVLPQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S/c22-17-6-5-16(20(23-17)27-15-3-1-2-4-15)19(25)24-18-13-7-12-8-14(18)11-21(26,9-12)10-13/h5-6,12-15,18,26H,1-4,7-11H2,(H,24,25).
What are the key properties of 6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide?
6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide has a molecular weight of 406.98 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-cyclopentylsulfanyl-N-(5-hydroxy-2-adamantyl)pyridine-3-carboxamide is sourced from PubChem (CID 59830783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).