N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

C15H22N2O2S — CID 78760597

IUPACN-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)N(C)C1CCCCC1
InChIInChI=1S/C15H22N2O2S/c1-12(20-14-10-6-7-11-17(14)19)15(18)16(2)13-8-4-3-5-9-13/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyWFIWLPNUSRWQLV-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.59
Rot. Bonds4

About N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide

N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (PubChem CID 78760597) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
PubChem CID78760597
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
SMILESCC(Sc1cccc[n+]1[O-])C(=O)N(C)C1CCCCC1
InChIInChI=1S/C15H22N2O2S/c1-12(20-14-10-6-7-11-17(14)19)15(18)16(2)13-8-4-3-5-9-13/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyWFIWLPNUSRWQLV-UHFFFAOYSA-N
XLogP2.59
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-cyclopropyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 27429407
3-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-2-one
CID 130611617
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 51183749
N-cyclopentyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 132760057
(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795389
(2S)-N-cyclohexyl-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908432
N-cyclohexyl-2-(1H-imidazol-2-ylsulfanyl)-N-methylpropanamide
CID 122142928
(2R)-N-cyclohexyl-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 52887765
(2R)-N-cyclohexyl-2-(1H-imidazol-2-ylsulfanyl)-N-methylpropanamide
CID 124507045
N-cyclohexyl-N-methyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145658
4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7795573
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide
CID 55317625

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The IUPAC name of N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide (CID 78760597) is N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The canonical SMILES for N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is CC(Sc1cccc[n+]1[O-])C(=O)N(C)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
The InChIKey is WFIWLPNUSRWQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-12(20-14-10-6-7-11-17(14)19)15(18)16(2)13-8-4-3-5-9-13/h6-7,10-13H,3-5,8-9H2,1-2H3.
What are the key properties of N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide?
N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide has a molecular weight of 294.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide is sourced from PubChem (CID 78760597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).