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

C20H21N5O3S — CID 8577235

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N5O3S/c1-14-5-3-4-6-16(14)25-20(21-22-23-25)29-13-19(26)24(2)12-15-7-8-17-18(11-15)28-10-9-27-17/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyDSFDAGLTZUZFDL-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.49
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8577235) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8577235
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccccc1-n1nnnc1SCC(=O)N(C)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N5O3S/c1-14-5-3-4-6-16(14)25-20(21-22-23-25)29-13-19(26)24(2)12-15-7-8-17-18(11-15)28-10-9-27-17/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyDSFDAGLTZUZFDL-UHFFFAOYSA-N
XLogP2.49
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4-ethylphenyl)methyl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8577219
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647359
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647392
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 7532918
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-ethylphenyl)methyl]-N-methylacetamide
CID 8916923
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 34764151
N-benzyl-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 18077306
N-[(4-methylphenyl)methyl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanyl-N-propylacetamide
CID 8577215
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 27916819
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)-N-methylacetamide
CID 37285792
N-[(2-bromophenyl)methyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 16509704
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581954

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8577235) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccccc1-n1nnnc1SCC(=O)N(C)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is DSFDAGLTZUZFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-14-5-3-4-6-16(14)25-20(21-22-23-25)29-13-19(26)24(2)12-15-7-8-17-18(11-15)28-10-9-27-17/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 411.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 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-ylmethyl)-N-methyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8577235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).