N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C18H17N5O5S — CID 1175644

IUPACN-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17N5O5S/c1-25-13-6-4-12(8-15(13)26-2)23-18(20-21-22-23)29-9-17(24)19-11-3-5-14-16(7-11)28-10-27-14/h3-8H,9-10H2,1-2H3,(H,19,24)
InChIKeyLUAZAIADBGLCAI-UHFFFAOYSA-N
MW415.43 g/mol
LogP2.14
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 1175644) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID1175644
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H17N5O5S/c1-25-13-6-4-12(8-15(13)26-2)23-18(20-21-22-23)29-9-17(24)19-11-3-5-14-16(7-11)28-10-27-14/h3-8H,9-10H2,1-2H3,(H,19,24)
InChIKeyLUAZAIADBGLCAI-UHFFFAOYSA-N
XLogP2.14
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1175593
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7459677
ethyl 4-[[2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1026786
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4544058
N-(3-acetylphenyl)-2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175687
N-(3,4-dimethoxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2616969
methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46403936
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756
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-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
2-[1-(1,3-benzodioxol-5-yl)tetrazol-5-yl]sulfanyl-N-(6-methyl-2-pyridinyl)acetamide
CID 1175668

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 1175644) is N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc(-n2nnnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is LUAZAIADBGLCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-25-13-6-4-12(8-15(13)26-2)23-18(20-21-22-23)29-9-17(24)19-11-3-5-14-16(7-11)28-10-27-14/h3-8H,9-10H2,1-2H3,(H,19,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 415.43 g/mol, XLogP of 2.14, 7 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-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 1175644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).