N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide

C17H18N2O2S — CID 60509848

IUPACN-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1ccc(SC2CCCC2)cc1)c1cccc[n+]1[O-]
InChIInChI=1S/C17H18N2O2S/c20-17(16-7-3-4-12-19(16)21)18-13-8-10-15(11-9-13)22-14-5-1-2-6-14/h3-4,7-12,14H,1-2,5-6H2,(H,18,20)
InChIKeyLLXXQVTVPAFHDU-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.61
Rot. Bonds4

About N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide

N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60509848) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60509848
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide
SMILESO=C(Nc1ccc(SC2CCCC2)cc1)c1cccc[n+]1[O-]
InChIInChI=1S/C17H18N2O2S/c20-17(16-7-3-4-12-19(16)21)18-13-8-10-15(11-9-13)22-14-5-1-2-6-14/h3-4,7-12,14H,1-2,5-6H2,(H,18,20)
InChIKeyLLXXQVTVPAFHDU-UHFFFAOYSA-N
XLogP3.61
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.61
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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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide (CID 60509848) is N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide is O=C(Nc1ccc(SC2CCCC2)cc1)c1cccc[n+]1[O-].
What is the InChIKey of N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is LLXXQVTVPAFHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c20-17(16-7-3-4-12-19(16)21)18-13-8-10-15(11-9-13)22-14-5-1-2-6-14/h3-4,7-12,14H,1-2,5-6H2,(H,18,20).
What are the key properties of N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide?
N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopentylsulfanylphenyl)-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60509848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).