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

C19H18N6O4S — CID 2615834

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H18N6O4S/c1-12-2-5-14(6-3-12)25-19(22-23-24-25)30-11-17(26)21-18(27)20-13-4-7-15-16(10-13)29-9-8-28-15/h2-7,10H,8-9,11H2,1H3,(H2,20,21,26,27)
InChIKeyVPWMPILHGDEIAR-UHFFFAOYSA-N
MW426.46 g/mol
LogP2.18
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 2615834) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID2615834
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H18N6O4S/c1-12-2-5-14(6-3-12)25-19(22-23-24-25)30-11-17(26)21-18(27)20-13-4-7-15-16(10-13)29-9-8-28-15/h2-7,10H,8-9,11H2,1H3,(H2,20,21,26,27)
InChIKeyVPWMPILHGDEIAR-UHFFFAOYSA-N
XLogP2.18
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 2615834) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-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-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is VPWMPILHGDEIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-12-2-5-14(6-3-12)25-19(22-23-24-25)30-11-17(26)21-18(27)20-13-4-7-15-16(10-13)29-9-8-28-15/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-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 426.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 2615834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).