N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C18H16N6O4S — CID 2621219

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N6O4S/c25-16(11-29-18-21-22-23-24(18)13-4-2-1-3-5-13)20-17(26)19-12-6-7-14-15(10-12)28-9-8-27-14/h1-7,10H,8-9,11H2,(H2,19,20,25,26)
InChIKeyZZVSNTUDHXGDJB-UHFFFAOYSA-N
MW412.43 g/mol
LogP1.87
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 2621219) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID2621219
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16N6O4S/c25-16(11-29-18-21-22-23-24(18)13-4-2-1-3-5-13)20-17(26)19-12-6-7-14-15(10-12)28-9-8-27-14/h1-7,10H,8-9,11H2,(H2,19,20,25,26)
InChIKeyZZVSNTUDHXGDJB-UHFFFAOYSA-N
XLogP1.87
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.87
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-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 2621219) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is ZZVSNTUDHXGDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S/c25-16(11-29-18-21-22-23-24(18)13-4-2-1-3-5-13)20-17(26)19-12-6-7-14-15(10-12)28-9-8-27-14/h1-7,10H,8-9,11H2,(H2,19,20,25,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 412.43 g/mol, XLogP of 1.87, 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-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 2621219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).