N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H20N4O4S — CID 2039337

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H20N4O4S/c28-21(24-17-8-9-19-20(13-17)31-12-11-30-19)15-32-23-26-25-22(16-5-2-1-3-6-16)27(23)14-18-7-4-10-29-18/h1-10,13H,11-12,14-15H2,(H,24,28)
InChIKeyUNHAAJJVEZHHIF-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.09
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2039337) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2039337
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H20N4O4S/c28-21(24-17-8-9-19-20(13-17)31-12-11-30-19)15-32-23-26-25-22(16-5-2-1-3-6-16)27(23)14-18-7-4-10-29-18/h1-10,13H,11-12,14-15H2,(H,24,28)
InChIKeyUNHAAJJVEZHHIF-UHFFFAOYSA-N
XLogP4.09
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2039337) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UNHAAJJVEZHHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c28-21(24-17-8-9-19-20(13-17)31-12-11-30-19)15-32-23-26-25-22(16-5-2-1-3-6-16)27(23)14-18-7-4-10-29-18/h1-10,13H,11-12,14-15H2,(H,24,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2039337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).