N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol

C20H29ClN2OS2 — CID 161195757

IUPACN-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol
SMILESCCS.CCSc1nc(Cl)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23ClN2OS.C2H6S/c1-2-23-18-14(3-4-15(19)20-18)17(22)21-16-12-6-10-5-11(8-12)9-13(16)7-10;1-2-3/h3-4,10-13,16H,2,5-9H2,1H3,(H,21,22);3H,2H2,1H3
InChIKeyUUHXOBBZQGJBLR-UHFFFAOYSA-N
MW413.05 g/mol
LogP5.34
Rot. Bonds4

About N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol

N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol (PubChem CID 161195757) has the molecular formula C20H29ClN2OS2 and a molecular weight of 413.05 g/mol. Its IUPAC name is N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol.

Molecular Properties

Compound NameN-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol
PubChem CID161195757
Molecular FormulaC20H29ClN2OS2
Molecular Weight413.05 g/mol
Exact Mass412.14
IUPAC NameN-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol
SMILESCCS.CCSc1nc(Cl)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23ClN2OS.C2H6S/c1-2-23-18-14(3-4-15(19)20-18)17(22)21-16-12-6-10-5-11(8-12)9-13(16)7-10;1-2-3/h3-4,10-13,16H,2,5-9H2,1H3,(H,21,22);3H,2H2,1H3
InChIKeyUUHXOBBZQGJBLR-UHFFFAOYSA-N
XLogP5.34
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.05
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(allylthio)-N-[2-(4-chlorophenyl)ethyl]nicotinamide
CID 15995454
2-{[(2-Chlorophenyl)methyl]sulfanyl}-N-[2-(cyclohex-1-EN-1-YL)ethyl]pyridine-3-carboxamide
CID 3661750
2-[(2-chlorophenyl)methylsulfanyl]-N-propan-2-ylpyridine-3-carboxamide
CID 4208204
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-methylbutyl)pyridine-3-carboxamide
CID 4444104
N-butyl-2-[(2-chlorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 6617081
2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(2-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
CID 11591379
2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(4-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
CID 11605699
2-(4-chlorophenyl)sulfanyl-N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]pyridine-3-carboxamide
CID 11677692
6-chloro-N-cyclohexyl-5-fluoro-2-(propylthio)nicotinamide
CID 59830657
6-chloro-2-ethylsulfanyl-N-[(3-fluorophenyl)-methyl]-4-methyl-pyridine-3-carboxylic acid amide
CID 86664314
6-chloro-2-ethylsulfanyl-N-[(4-fluorophenyl)-methyl]-4-methyl-pyridine-3-carboxylic acid amide
CID 86664316
N-[1-(1-adamantyl)ethyl]-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
CID 18230617

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol?
The IUPAC name of N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol (CID 161195757) is N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol.
What is the SMILES notation for N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol?
The canonical SMILES for N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol is CCS.CCSc1nc(Cl)ccc1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol?
The InChIKey is UUHXOBBZQGJBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2OS.C2H6S/c1-2-23-18-14(3-4-15(19)20-18)17(22)21-16-12-6-10-5-11(8-12)9-13(16)7-10;1-2-3/h3-4,10-13,16H,2,5-9H2,1H3,(H,21,22);3H,2H2,1H3.
What are the key properties of N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol?
N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol has a molecular weight of 413.05 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-6-chloro-2-ethylsulfanylpyridine-3-carboxamide;ethanethiol is sourced from PubChem (CID 161195757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).