[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate

C23H24N4O5S — CID 2814351

IUPAC[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate
SMILESCC(c1ccccc1)n1c(OC(=O)N(C)C)nnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H24N4O5S/c1-15(16-7-5-4-6-8-16)27-21(32-23(29)26(2)3)24-25-22(27)33-14-18(28)17-9-10-19-20(13-17)31-12-11-30-19/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeyPHUUOOWMGRVHGY-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.69
Rot. Bonds7

About [5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate

[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate (PubChem CID 2814351) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is [5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate
PubChem CID2814351
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate
SMILESCC(c1ccccc1)n1c(OC(=O)N(C)C)nnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H24N4O5S/c1-15(16-7-5-4-6-8-16)27-21(32-23(29)26(2)3)24-25-22(27)33-14-18(28)17-9-10-19-20(13-17)31-12-11-30-19/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeyPHUUOOWMGRVHGY-UHFFFAOYSA-N
XLogP3.69
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate (CID 2814351) is [5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate is CC(c1ccccc1)n1c(OC(=O)N(C)C)nnc1SCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
The InChIKey is PHUUOOWMGRVHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-15(16-7-5-4-6-8-16)27-21(32-23(29)26(2)3)24-25-22(27)33-14-18(28)17-9-10-19-20(13-17)31-12-11-30-19/h4-10,13,15H,11-12,14H2,1-3H3.
What are the key properties of [5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
[5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate has a molecular weight of 468.54 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2814351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).