N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C16H24N2O2S — CID 75363992

IUPACN-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])NCC1CCCCCCC1
InChIInChI=1S/C16H24N2O2S/c19-15(13-21-16-10-6-7-11-18(16)20)17-12-14-8-4-2-1-3-5-9-14/h6-7,10-11,14H,1-5,8-9,12-13H2,(H,17,19)
InChIKeyDZWDWHPVSZIEMA-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.89
Rot. Bonds5

About N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 75363992) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID75363992
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])NCC1CCCCCCC1
InChIInChI=1S/C16H24N2O2S/c19-15(13-21-16-10-6-7-11-18(16)20)17-12-14-8-4-2-1-3-5-9-14/h6-7,10-11,14H,1-5,8-9,12-13H2,(H,17,19)
InChIKeyDZWDWHPVSZIEMA-UHFFFAOYSA-N
XLogP2.89
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.89
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

2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2341663
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenylethyl)acetamide
CID 2341292
N-benzhydryl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2413905
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
N-(cyclohexylmethyl)-2-quinazolin-4-ylsulfanylacetamide
CID 2410535
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802873
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 2107152
N-(cyclohexylmethyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4782802
N-(cyclooctylmethyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 75405791
N-[4-(dimethylamino)phenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 3903664

Frequently Asked Questions

What is the IUPAC name of N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 75363992) is N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])NCC1CCCCCCC1.
What is the InChIKey of N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is DZWDWHPVSZIEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-15(13-21-16-10-6-7-11-18(16)20)17-12-14-8-4-2-1-3-5-9-14/h6-7,10-11,14H,1-5,8-9,12-13H2,(H,17,19).
What are the key properties of N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 308.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclooctylmethyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 75363992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).