N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C19H19N5O5S — CID 645218

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C19H19N5O5S/c1-26-14-6-4-13(10-16(14)27-2)24-19(21-22-23-24)30-11-18(25)20-12-3-5-15-17(9-12)29-8-7-28-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25)
InChIKeyWRRGFFYTLWGXFT-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.18
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 645218) has the molecular formula C19H19N5O5S and a molecular weight of 429.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID645218
Molecular FormulaC19H19N5O5S
Molecular Weight429.46 g/mol
Exact Mass429.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C19H19N5O5S/c1-26-14-6-4-13(10-16(14)27-2)24-19(21-22-23-24)30-11-18(25)20-12-3-5-15-17(9-12)29-8-7-28-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25)
InChIKeyWRRGFFYTLWGXFT-UHFFFAOYSA-N
XLogP2.18
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 645218) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is WRRGFFYTLWGXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S/c1-26-14-6-4-13(10-16(14)27-2)24-19(21-22-23-24)30-11-18(25)20-12-3-5-15-17(9-12)29-8-7-28-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 429.46 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 645218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).