N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide

C27H34N4O4S — CID 54590876

IUPACN-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1
InChIInChI=1S/C27H34N4O4S/c1-36(34,35)22-7-5-21(6-8-22)30-9-11-31(12-10-30)24-4-2-3-23(28-24)26(32)29-25-19-13-18-14-20(25)17-27(33,15-18)16-19/h2-8,18-20,25,33H,9-17H2,1H3,(H,29,32)
InChIKeyRVCXZLTZJNETRZ-UHFFFAOYSA-N
MW510.66 g/mol
LogP2.48
Rot. Bonds5

About N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide

N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 54590876) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide
PubChem CID54590876
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC NameN-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1
InChIInChI=1S/C27H34N4O4S/c1-36(34,35)22-7-5-21(6-8-22)30-9-11-31(12-10-30)24-4-2-3-23(28-24)26(32)29-25-19-13-18-14-20(25)17-27(33,15-18)16-19/h2-8,18-20,25,33H,9-17H2,1H3,(H,29,32)
InChIKeyRVCXZLTZJNETRZ-UHFFFAOYSA-N
XLogP2.48
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(4-carbamoylphenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67465189
6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590875
6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590965
N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
CID 54591293
N-(5-hydroxy-2-adamantyl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxamide
CID 54591749
N-(5-hydroxy-2-adamantyl)-6-piperidin-1-ylpyridine-2-carboxamide
CID 54591819
N-(5-hydroxy-2-adamantyl)-6-(4-hydroxy-4-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 54591821
6-(4-cyclopropyl-4-hydroxypiperidin-1-yl)-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54591822
N-(5-hydroxy-2-adamantyl)-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-2-carboxamide
CID 54591824
6-[4-(4-cyanophenyl)piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54591902
6-[4-(4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54591982
N-(5-hydroxy-2-adamantyl)-6-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
CID 54591985

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide (CID 54590876) is N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide is CS(=O)(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is RVCXZLTZJNETRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-36(34,35)22-7-5-21(6-8-22)30-9-11-31(12-10-30)24-4-2-3-23(28-24)26(32)29-25-19-13-18-14-20(25)17-27(33,15-18)16-19/h2-8,18-20,25,33H,9-17H2,1H3,(H,29,32).
What are the key properties of N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide?
N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 54590876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).