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

C19H17N5O5S — CID 1175531

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N5O5S/c25-18(20-9-12-1-3-15-16(7-12)29-11-28-15)10-30-19-21-22-23-24(19)13-2-4-14-17(8-13)27-6-5-26-14/h1-4,7-8H,5-6,9-11H2,(H,20,25)
InChIKeyMVXCOBOHEKMQSU-UHFFFAOYSA-N
MW427.44 g/mol
LogP1.57
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1175531) has the molecular formula C19H17N5O5S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1175531
Molecular FormulaC19H17N5O5S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N5O5S/c25-18(20-9-12-1-3-15-16(7-12)29-11-28-15)10-30-19-21-22-23-24(19)13-2-4-14-17(8-13)27-6-5-26-14/h1-4,7-8H,5-6,9-11H2,(H,20,25)
InChIKeyMVXCOBOHEKMQSU-UHFFFAOYSA-N
XLogP1.57
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647392
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1175704
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-propyltetrazol-5-yl)sulfanylacetamide
CID 648292
N-cyclopentyl-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175747
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175668
methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175687
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 7989629

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide (CID 1175531) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is MVXCOBOHEKMQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5S/c25-18(20-9-12-1-3-15-16(7-12)29-11-28-15)10-30-19-21-22-23-24(19)13-2-4-14-17(8-13)27-6-5-26-14/h1-4,7-8H,5-6,9-11H2,(H,20,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 427.44 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1175531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).