N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

C13H15N5O3S — CID 5210656

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15N5O3S/c1-8(22-13-15-16-17-18(13)2)12(19)14-9-3-4-10-11(7-9)21-6-5-20-10/h3-4,7-8H,5-6H2,1-2H3,(H,14,19)
InChIKeyKBPHASNISTVRRC-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.10
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (PubChem CID 5210656) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
PubChem CID5210656
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
SMILESCC(Sc1nnnn1C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15N5O3S/c1-8(22-13-15-16-17-18(13)2)12(19)14-9-3-4-10-11(7-9)21-6-5-20-10/h3-4,7-8H,5-6H2,1-2H3,(H,14,19)
InChIKeyKBPHASNISTVRRC-UHFFFAOYSA-N
XLogP1.10
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861219
N-(1,3-benzodioxol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 861220
Propanamide, N-(4-methoxyphenyl)-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)thio]-
CID 3916392
N-(4-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 847552
2-{[1-(2-chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1265630
N-(4-butoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2164243
N-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)tetrazol-5-yl]sulfanylacetamide
CID 3212977
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 24979043
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135460604
2-(1-methyltetrazol-5-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 853705
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3,4-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 645218
[1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-1H-tetrazol-5-ylsulfanyl]-acetic acid isopropyl ester
CID 645572

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide (CID 5210656) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide is CC(Sc1nnnn1C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
The InChIKey is KBPHASNISTVRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-8(22-13-15-16-17-18(13)2)12(19)14-9-3-4-10-11(7-9)21-6-5-20-10/h3-4,7-8H,5-6H2,1-2H3,(H,14,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide has a molecular weight of 321.36 g/mol, XLogP of 1.10, 4 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-methyltetrazol-5-yl)sulfanylpropanamide is sourced from PubChem (CID 5210656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).