N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H22N4O5S — CID 2999299

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1
InChIInChI=1S/C23H22N4O5S/c1-2-9-27-22(20-12-29-16-5-3-4-6-18(16)32-20)25-26-23(27)33-13-21(28)24-11-15-7-8-17-19(10-15)31-14-30-17/h2-8,10,20H,1,9,11-14H2,(H,24,28)
InChIKeyRVVAUORUXLSRNU-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.11
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2999299) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2999299
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1
InChIInChI=1S/C23H22N4O5S/c1-2-9-27-22(20-12-29-16-5-3-4-6-18(16)32-20)25-26-23(27)33-13-21(28)24-11-15-7-8-17-19(10-15)31-14-30-17/h2-8,10,20H,1,9,11-14H2,(H,24,28)
InChIKeyRVVAUORUXLSRNU-UHFFFAOYSA-N
XLogP3.11
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2999299) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1COc2ccccc2O1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is RVVAUORUXLSRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-2-9-27-22(20-12-29-16-5-3-4-6-18(16)32-20)25-26-23(27)33-13-21(28)24-11-15-7-8-17-19(10-15)31-14-30-17/h2-8,10,20H,1,9,11-14H2,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 466.52 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2999299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).