4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one

C19H20N6O4S — CID 58654444

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one
SMILESO=C1OCC(CCNCc2ccc3c(c2)OCCO3)N1c1nc(-n2ccnc2)ns1
InChIInChI=1S/C19H20N6O4S/c26-19-25(18-22-17(23-30-18)24-6-5-21-12-24)14(11-29-19)3-4-20-10-13-1-2-15-16(9-13)28-8-7-27-15/h1-2,5-6,9,12,14,20H,3-4,7-8,10-11H2
InChIKeyMTBOLJZOYAVNOB-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.00
Rot. Bonds7

About 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one

4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one (PubChem CID 58654444) has the molecular formula C19H20N6O4S and a molecular weight of 428.47 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one
PubChem CID58654444
Molecular FormulaC19H20N6O4S
Molecular Weight428.47 g/mol
Exact Mass428.13
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one
SMILESO=C1OCC(CCNCc2ccc3c(c2)OCCO3)N1c1nc(-n2ccnc2)ns1
InChIInChI=1S/C19H20N6O4S/c26-19-25(18-22-17(23-30-18)24-6-5-21-12-24)14(11-29-19)3-4-20-10-13-1-2-15-16(9-13)28-8-7-27-15/h1-2,5-6,9,12,14,20H,3-4,7-8,10-11H2
InChIKeyMTBOLJZOYAVNOB-UHFFFAOYSA-N
XLogP2.00
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
CID 11538267
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 69419236
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid
CID 16750411
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide
CID 58654323
2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide
CID 139943324
ethyl 5-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylate
CID 58654391
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 22487804
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N-dimethylethane-1,2-diamine
CID 68716371
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
CID 11532532
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine
CID 11603670
2-methoxyethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560571

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one (CID 58654444) is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one is O=C1OCC(CCNCc2ccc3c(c2)OCCO3)N1c1nc(-n2ccnc2)ns1.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one?
The InChIKey is MTBOLJZOYAVNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O4S/c26-19-25(18-22-17(23-30-18)24-6-5-21-12-24)14(11-29-19)3-4-20-10-13-1-2-15-16(9-13)28-8-7-27-15/h1-2,5-6,9,12,14,20H,3-4,7-8,10-11H2.
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one?
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one has a molecular weight of 428.47 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 58654444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).