N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide

C18H21N3O3S — CID 8605333

IUPACN-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C18H21N3O3S/c1-13-7-8-14(2)15(10-13)19-16(22)11-20(3)17(23)12-25-18-6-4-5-9-21(18)24/h4-10H,11-12H2,1-3H3,(H,19,22)
InChIKeyNGWUZPSRQGPVDK-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.13
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide

N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide (PubChem CID 8605333) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide
PubChem CID8605333
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)CSc2cccc[n+]2[O-])c1
InChIInChI=1S/C18H21N3O3S/c1-13-7-8-14(2)15(10-13)19-16(22)11-20(3)17(23)12-25-18-6-4-5-9-21(18)24/h4-10H,11-12H2,1-3H3,(H,19,22)
InChIKeyNGWUZPSRQGPVDK-UHFFFAOYSA-N
XLogP2.13
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethylphenyl)-2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]acetamide
CID 9041125
N-(2,5-dimethylphenyl)-2-[methyl-[2-(2-nitrophenyl)sulfanylacetyl]amino]acetamide
CID 9479640
2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]-N-(2,5-dimethylphenyl)acetamide
CID 7816336
N-(2-bromophenyl)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]-methylamino]acetamide
CID 27801085
N-(4-methyl-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5123456
benzhydryl-[2-[[2-(2,5-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]azanium
CID 9035467
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenothiazin-10-ylpropanamide
CID 4222600
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 7795633
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2-(2-oxo-3-propylbenzimidazol-1-yl)acetamide
CID 17464561
2-(2,6-dichlorophenyl)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methylacetamide
CID 2672667
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-3-(2-fluorophenyl)-N-methylpropanamide
CID 9427990
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 17493433

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide (CID 8605333) is N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)CSc2cccc[n+]2[O-])c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide?
The InChIKey is NGWUZPSRQGPVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13-7-8-14(2)15(10-13)19-16(22)11-20(3)17(23)12-25-18-6-4-5-9-21(18)24/h4-10H,11-12H2,1-3H3,(H,19,22).
What are the key properties of N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide?
N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide has a molecular weight of 359.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[methyl-[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]acetamide is sourced from PubChem (CID 8605333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).