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

C20H19N5O3S — CID 654460

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N5O3S/c26-19(21-15-5-7-17-18(11-15)28-9-8-27-17)12-29-20-22-23-24-25(20)16-6-4-13-2-1-3-14(13)10-16/h4-7,10-11H,1-3,8-9,12H2,(H,21,26)
InChIKeyCQHKRHILXHUJAN-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.65
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 654460) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide
PubChem CID654460
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N5O3S/c26-19(21-15-5-7-17-18(11-15)28-9-8-27-17)12-29-20-22-23-24-25(20)16-6-4-13-2-1-3-14(13)10-16/h4-7,10-11H,1-3,8-9,12H2,(H,21,26)
InChIKeyCQHKRHILXHUJAN-UHFFFAOYSA-N
XLogP2.65
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide (CID 654460) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide is O=C(CSc1nnnn1-c1ccc2c(c1)CCC2)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is CQHKRHILXHUJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c26-19(21-15-5-7-17-18(11-15)28-9-8-27-17)12-29-20-22-23-24-25(20)16-6-4-13-2-1-3-14(13)10-16/h4-7,10-11H,1-3,8-9,12H2,(H,21,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 409.47 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,3-dihydro-1H-inden-5-yl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 654460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).