2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C18H17N5O3S — CID 646674

IUPAC2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nnnn1Cc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N5O3S/c24-17(19-14-6-7-15-16(10-14)26-9-8-25-15)12-27-18-20-21-22-23(18)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,19,24)
InChIKeyOVNYTEJVYZBWSF-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.22
Rot. Bonds6

About 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 646674) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID646674
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nnnn1Cc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N5O3S/c24-17(19-14-6-7-15-16(10-14)26-9-8-25-15)12-27-18-20-21-22-23(18)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,19,24)
InChIKeyOVNYTEJVYZBWSF-UHFFFAOYSA-N
XLogP2.22
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 646674) is 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1nnnn1Cc1ccccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is OVNYTEJVYZBWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c24-17(19-14-6-7-15-16(10-14)26-9-8-25-15)12-27-18-20-21-22-23(18)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,19,24).
What are the key properties of 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 383.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyltetrazol-5-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 646674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).