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

C18H17N5O4S — CID 4544058

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N5O4S/c1-25-14-5-3-2-4-13(14)23-18(20-21-22-23)28-11-17(24)19-12-6-7-15-16(10-12)27-9-8-26-15/h2-7,10H,8-9,11H2,1H3,(H,19,24)
InChIKeyMYRUGOWDNQSKEM-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.17
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 4544058) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID4544058
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N5O4S/c1-25-14-5-3-2-4-13(14)23-18(20-21-22-23)28-11-17(24)19-12-6-7-15-16(10-12)27-9-8-26-15/h2-7,10H,8-9,11H2,1H3,(H,19,24)
InChIKeyMYRUGOWDNQSKEM-UHFFFAOYSA-N
XLogP2.17
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46403936
N-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3587799
N-(3-fluoro-4-methylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 5141094
N-(4-ethylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3671100
4-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 16536135
N-(1,3-benzodioxol-5-yl)-2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175644
methyl 3-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 33093690
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7459677
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449756
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
methyl 4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1175736
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 4544058) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccccc1-n1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is MYRUGOWDNQSKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-25-14-5-3-2-4-13(14)23-18(20-21-22-23)28-11-17(24)19-12-6-7-15-16(10-12)27-9-8-26-15/h2-7,10H,8-9,11H2,1H3,(H,19,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 399.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 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-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 4544058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).