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

C15H19N5O4S — CID 3212984

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19N5O4S/c1-22-6-2-5-20-15(17-18-19-20)25-10-14(21)16-11-3-4-12-13(9-11)24-8-7-23-12/h3-4,9H,2,5-8,10H2,1H3,(H,16,21)
InChIKeyWRQFPWCUVPTXHA-UHFFFAOYSA-N
MW365.42 g/mol
LogP1.21
Rot. Bonds8

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 3212984) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID3212984
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19N5O4S/c1-22-6-2-5-20-15(17-18-19-20)25-10-14(21)16-11-3-4-12-13(9-11)24-8-7-23-12/h3-4,9H,2,5-8,10H2,1H3,(H,16,21)
InChIKeyWRQFPWCUVPTXHA-UHFFFAOYSA-N
XLogP1.21
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide (CID 3212984) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide is COCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is WRQFPWCUVPTXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-22-6-2-5-20-15(17-18-19-20)25-10-14(21)16-11-3-4-12-13(9-11)24-8-7-23-12/h3-4,9H,2,5-8,10H2,1H3,(H,16,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 365.42 g/mol, XLogP of 1.21, 8 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-(3-methoxypropyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 3212984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).