N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C18H21N3O5S — CID 8605339

IUPACN-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCOc1ccc(NC(=O)NC(=O)CSc2cccc[n+]2[O-])cc1OCC
InChIInChI=1S/C18H21N3O5S/c1-3-25-14-9-8-13(11-15(14)26-4-2)19-18(23)20-16(22)12-27-17-7-5-6-10-21(17)24/h5-11H,3-4,12H2,1-2H3,(H2,19,20,22,23)
InChIKeyYDXBHMIGOANYLS-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.56
Rot. Bonds8

About N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 8605339) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID8605339
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC NameN-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCOc1ccc(NC(=O)NC(=O)CSc2cccc[n+]2[O-])cc1OCC
InChIInChI=1S/C18H21N3O5S/c1-3-25-14-9-8-13(11-15(14)26-4-2)19-18(23)20-16(22)12-27-17-7-5-6-10-21(17)24/h5-11H,3-4,12H2,1-2H3,(H2,19,20,22,23)
InChIKeyYDXBHMIGOANYLS-UHFFFAOYSA-N
XLogP2.56
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,4-diethoxyphenyl)carbamoyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964597
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide
CID 7756293
N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675451
2-cyclohexylsulfanyl-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide
CID 8705434
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821118
2-(2,6-dichlorophenyl)sulfanyl-N-(3,4-diethoxyphenyl)acetamide
CID 7466998
1-(3,4-diethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867070
N-[(3,4-diethoxyphenyl)carbamoyl]-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8712469
N-(3,4-diethoxyphenyl)-2-(2,4-difluorophenyl)sulfanylacetamide
CID 9046452
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
CID 7795426
N-(3,4-diethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2460546

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 8605339) is N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CCOc1ccc(NC(=O)NC(=O)CSc2cccc[n+]2[O-])cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is YDXBHMIGOANYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-25-14-9-8-13(11-15(14)26-4-2)19-18(23)20-16(22)12-27-17-7-5-6-10-21(17)24/h5-11H,3-4,12H2,1-2H3,(H2,19,20,22,23).
What are the key properties of N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 391.45 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 8605339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).