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

C23H20N4O4S — CID 1248838

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccco2)cc1
InChIInChI=1S/C23H20N4O4S/c1-15-4-7-17(8-5-15)27-22(19-3-2-10-29-19)25-26-23(27)32-14-21(28)24-16-6-9-18-20(13-16)31-12-11-30-18/h2-10,13H,11-12,14H2,1H3,(H,24,28)
InChIKeyINBLMVUFOAYFJN-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.34
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1248838) 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-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1248838
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccco2)cc1
InChIInChI=1S/C23H20N4O4S/c1-15-4-7-17(8-5-15)27-22(19-3-2-10-29-19)25-26-23(27)32-14-21(28)24-16-6-9-18-20(13-16)31-12-11-30-18/h2-10,13H,11-12,14H2,1H3,(H,24,28)
InChIKeyINBLMVUFOAYFJN-UHFFFAOYSA-N
XLogP4.34
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.34
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-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1248838) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccco2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is INBLMVUFOAYFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c1-15-4-7-17(8-5-15)27-22(19-3-2-10-29-19)25-26-23(27)32-14-21(28)24-16-6-9-18-20(13-16)31-12-11-30-18/h2-10,13H,11-12,14H2,1H3,(H,24,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 448.50 g/mol, XLogP of 4.34, 6 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-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1248838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).