N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H24N2O2S — CID 47115703

IUPACN-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCC(C)CCCC(C)NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C15H24N2O2S/c1-12(2)7-6-8-13(3)16-14(18)11-20-15-9-4-5-10-17(15)19/h4-5,9-10,12-13H,6-8,11H2,1-3H3,(H,16,18)
InChIKeyUDJOGAAQPXRMIR-UHFFFAOYSA-N
MW296.44 g/mol
LogP2.74
Rot. Bonds8

About N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 47115703) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID47115703
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCC(C)CCCC(C)NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C15H24N2O2S/c1-12(2)7-6-8-13(3)16-14(18)11-20-15-9-4-5-10-17(15)19/h4-5,9-10,12-13H,6-8,11H2,1-3H3,(H,16,18)
InChIKeyUDJOGAAQPXRMIR-UHFFFAOYSA-N
XLogP2.74
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
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

N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-1-phenylbutyl]acetamide
CID 7518837
methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate
CID 9288743
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 8605332
N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2383035
N-(3-methyl-1,2-oxazol-5-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 47138005
2-benzylsulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 4051630
2-(3-amino-2-methylphenyl)sulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 79128909
N-(4-tert-butylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340603
propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
CID 7795426
N-[(2R)-6-methylheptan-2-yl]-2-phenylacetamide
CID 2423706
N-(3-methylbutyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 47144603

Frequently Asked Questions

What is the IUPAC name of N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 47115703) is N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CC(C)CCCC(C)NC(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is UDJOGAAQPXRMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-12(2)7-6-8-13(3)16-14(18)11-20-15-9-4-5-10-17(15)19/h4-5,9-10,12-13H,6-8,11H2,1-3H3,(H,16,18).
What are the key properties of N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 296.44 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylheptan-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 47115703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).