N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C21H27N3O5S — CID 2999880

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C21H27N3O5S/c1-3-28-18-14-17(23-9-11-27-12-10-23)19(29-4-2)13-16(18)22-20(25)15-30-21-7-5-6-8-24(21)26/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,22,25)
InChIKeyUPVAMOSEJFBYAL-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.68
Rot. Bonds9

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2999880) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2999880
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C21H27N3O5S/c1-3-28-18-14-17(23-9-11-27-12-10-23)19(29-4-2)13-16(18)22-20(25)15-30-21-7-5-6-8-24(21)26/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,22,25)
InChIKeyUPVAMOSEJFBYAL-UHFFFAOYSA-N
XLogP2.68
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 659569
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenoxyphenyl)acetamide
CID 2341783
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(2-phenoxyphenyl)acetamide
CID 2342380
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2454553
N-(2,5-diethoxyphenyl)-2-[(2-pyridin-2-ylethyl)thio]acetamide
CID 3275371
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3432332
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 4438847
N-(2,5-diethoxyphenyl)-3-[(2-pyridin-2-ylethyl)thio]propanamide
CID 4600210
N-(3-methoxyphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 2340488
2-[2-(2,5-Diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 5101939
N-(2-methoxy-4-nitrophenyl)-2-(pyridin-2-ylthio)acetamide
CID 3986424
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylsulfanylpropanamide
CID 16300507

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2999880) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1cccc[n+]1[O-].
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is UPVAMOSEJFBYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-3-28-18-14-17(23-9-11-27-12-10-23)19(29-4-2)13-16(18)22-20(25)15-30-21-7-5-6-8-24(21)26/h5-8,13-14H,3-4,9-12,15H2,1-2H3,(H,22,25).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 433.53 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2999880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).