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

C19H18N6O5S — CID 2618650

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H18N6O5S/c1-28-14-5-3-13(4-6-14)25-19(22-23-24-25)31-11-17(26)21-18(27)20-12-2-7-15-16(10-12)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H2,20,21,26,27)
InChIKeyGEPRHKZUNGPEHH-UHFFFAOYSA-N
MW442.46 g/mol
LogP1.88
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 2618650) has the molecular formula C19H18N6O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID2618650
Molecular FormulaC19H18N6O5S
Molecular Weight442.46 g/mol
Exact Mass442.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H18N6O5S/c1-28-14-5-3-13(4-6-14)25-19(22-23-24-25)31-11-17(26)21-18(27)20-12-2-7-15-16(10-12)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H2,20,21,26,27)
InChIKeyGEPRHKZUNGPEHH-UHFFFAOYSA-N
XLogP1.88
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
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-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 2618650) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is GEPRHKZUNGPEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O5S/c1-28-14-5-3-13(4-6-14)25-19(22-23-24-25)31-11-17(26)21-18(27)20-12-2-7-15-16(10-12)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H2,20,21,26,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 442.46 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 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-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 2618650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).