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

C24H27ClN2O2S — CID 24965674

IUPAC6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(Cl)nc1SCCc1ccccc1
InChIInChI=1S/C24H27ClN2O2S/c25-20-7-6-19(23(26-20)30-9-8-15-4-2-1-3-5-15)22(28)27-21-17-10-16-11-18(21)14-24(29,12-16)13-17/h1-7,16-18,21,29H,8-14H2,(H,27,28)
InChIKeyCTCKTNNCNVIOFH-UHFFFAOYSA-N
MW443.01 g/mol
LogP4.74
Rot. Bonds6

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

6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide (PubChem CID 24965674) has the molecular formula C24H27ClN2O2S and a molecular weight of 443.01 g/mol. Its IUPAC name is 6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide
PubChem CID24965674
Molecular FormulaC24H27ClN2O2S
Molecular Weight443.01 g/mol
Exact Mass442.15
IUPAC Name6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(Cl)nc1SCCc1ccccc1
InChIInChI=1S/C24H27ClN2O2S/c25-20-7-6-19(23(26-20)30-9-8-15-4-2-1-3-5-15)22(28)27-21-17-10-16-11-18(21)14-24(29,12-16)13-17/h1-7,16-18,21,29H,8-14H2,(H,27,28)
InChIKeyCTCKTNNCNVIOFH-UHFFFAOYSA-N
XLogP4.74
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.01
LogP ≤ 54.74
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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Related Compounds

N-[(1S,3R)-5-hydroxy-2-adamantyl]-2-propylsulfanylpyridine-3-carboxamide
CID 60165656
N-[(1R,3S)-5-hydroxy-2-adamantyl]-N-methyl-2-propylsulfanylpyridine-3-carboxamide
CID 60165657
N-(5-hydroxy-2-adamantyl)-6-(methylamino)-2-propylsulfanylpyridine-3-carboxamide
CID 71449567
N-(5-hydroxy-2-adamantyl)-2-propylsulfanylpyridine-3-carboxamide
CID 71453180
6-(dimethylamino)-N-(5-hydroxy-2-adamantyl)-2-propylsulfanylpyridine-3-carboxamide
CID 71449568
N-(5-hydroxy-2-adamantyl)-6-methyl-2-propylsulfanylpyridine-3-carboxamide
CID 71456704
6-chloro-N-cyclohexyl-2-phenethylsulfanyl-pyridine-3-carboxamide
CID 24965320
3-[(5-chloro-2-pyridinyl)sulfanyl]-N-(5-hydroxy-2-adamantyl)benzamide
CID 46213307
3-[(5-chloro-2-pyridinyl)sulfinyl]-N-(5-hydroxy-2-adamantyl)benzamide
CID 46213368
3-[(5-chloro-2-pyridinyl)sulfonyl]-N-(5-hydroxy-2-adamantyl)benzamide
CID 46213369
6-chloro-N-(5-hydroxy-2-adamantyl)-2-propylsulfanylpyridine-3-carboxamide
CID 58000882
1-[6-Chloro-2-(2-phenylethylsulfanyl)-3-pyridinyl]-2-(5-hydroxy-2-adamantyl)ethanone
CID 59161783

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide (CID 24965674) is 6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(Cl)nc1SCCc1ccccc1.
What is the InChIKey of 6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is CTCKTNNCNVIOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2S/c25-20-7-6-19(23(26-20)30-9-8-15-4-2-1-3-5-15)22(28)27-21-17-10-16-11-18(21)14-24(29,12-16)13-17/h1-7,16-18,21,29H,8-14H2,(H,27,28).
What are the key properties of 6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide?
6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 443.01 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-hydroxy-2-adamantyl)-2-(2-phenylethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 24965674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).