N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide

C19H26N2OS — CID 4795702

IUPACN-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide
SMILESCCN(C(=O)c1cccnc1SC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2OS/c1-3-21(18(22)16-5-4-6-20-17(16)23-2)19-10-13-7-14(11-19)9-15(8-13)12-19/h4-6,13-15H,3,7-12H2,1-2H3
InChIKeyQMHVAAJWMOVYMK-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.23
Rot. Bonds4

About N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide

N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 4795702) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide
PubChem CID4795702
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC NameN-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide
SMILESCCN(C(=O)c1cccnc1SC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2OS/c1-3-21(18(22)16-5-4-6-20-17(16)23-2)19-10-13-7-14(11-19)9-15(8-13)12-19/h4-6,13-15H,3,7-12H2,1-2H3
InChIKeyQMHVAAJWMOVYMK-UHFFFAOYSA-N
XLogP4.23
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide (CID 4795702) is N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide is CCN(C(=O)c1cccnc1SC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is QMHVAAJWMOVYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-3-21(18(22)16-5-4-6-20-17(16)23-2)19-10-13-7-14(11-19)9-15(8-13)12-19/h4-6,13-15H,3,7-12H2,1-2H3.
What are the key properties of N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide?
N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 330.50 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-N-ethyl-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 4795702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).