N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide

C19H27N3OS — CID 20670020

IUPACN-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide
SMILESNCCSc1ncccc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3OS/c20-3-5-24-18-16(2-1-4-21-18)17(23)22-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-2,4,13-15H,3,5-12,20H2,(H,22,23)
InChIKeyRUJGKAKJLTUVQJ-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.08
Rot. Bonds6

About N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide

N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide (PubChem CID 20670020) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide
PubChem CID20670020
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC NameN-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide
SMILESNCCSc1ncccc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H27N3OS/c20-3-5-24-18-16(2-1-4-21-18)17(23)22-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-2,4,13-15H,3,5-12,20H2,(H,22,23)
InChIKeyRUJGKAKJLTUVQJ-UHFFFAOYSA-N
XLogP3.08
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide (CID 20670020) is N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide is NCCSc1ncccc1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is RUJGKAKJLTUVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c20-3-5-24-18-16(2-1-4-21-18)17(23)22-12-19-9-13-6-14(10-19)8-15(7-13)11-19/h1-2,4,13-15H,3,5-12,20H2,(H,22,23).
What are the key properties of N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide?
N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 345.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 20670020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).