N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide

C23H26N2OS — CID 14499997

IUPACN-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1cccnc1SCc1ccccc1
InChIInChI=1S/C23H26N2OS/c26-22(25-21-18-10-16-9-17(12-18)13-19(21)11-16)20-7-4-8-24-23(20)27-14-15-5-2-1-3-6-15/h1-8,16-19,21H,9-14H2,(H,25,26)
InChIKeyMNPASXQWVIGMJU-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.93
Rot. Bonds5

About N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide

N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide (PubChem CID 14499997) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide
PubChem CID14499997
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC NameN-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)c1cccnc1SCc1ccccc1
InChIInChI=1S/C23H26N2OS/c26-22(25-21-18-10-16-9-17(12-18)13-19(21)11-16)20-7-4-8-24-23(20)27-14-15-5-2-1-3-6-15/h1-8,16-19,21H,9-14H2,(H,25,26)
InChIKeyMNPASXQWVIGMJU-UHFFFAOYSA-N
XLogP4.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide (CID 14499997) is N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)c1cccnc1SCc1ccccc1.
What is the InChIKey of N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide?
The InChIKey is MNPASXQWVIGMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS/c26-22(25-21-18-10-16-9-17(12-18)13-19(21)11-16)20-7-4-8-24-23(20)27-14-15-5-2-1-3-6-15/h1-8,16-19,21H,9-14H2,(H,25,26).
What are the key properties of N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide?
N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide has a molecular weight of 378.54 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-benzylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 14499997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).