N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C13H15N3O3S — CID 80624098

IUPACN-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H15N3O3S/c1-2-14-6-12-15-16-13(20-12)17-7-9-3-4-10-11(5-9)19-8-18-10/h3-5,14H,2,6-8H2,1H3
InChIKeyBQGMQZGOERVLBC-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.96
Rot. Bonds6

About N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80624098) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80624098
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H15N3O3S/c1-2-14-6-12-15-16-13(20-12)17-7-9-3-4-10-11(5-9)19-8-18-10/h3-5,14H,2,6-8H2,1H3
InChIKeyBQGMQZGOERVLBC-UHFFFAOYSA-N
XLogP1.96
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80623305
3-(1,3-benzodioxol-5-ylmethoxy)-N-ethylpropan-1-amine
CID 62445902
[5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614802
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 79016741
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53271868
1-[4-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]-N-methylmethanamine
CID 62292141
5-(propoxymethyl)-1,3-benzodioxole
CID 10262036
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80624098) is N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(OCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is BQGMQZGOERVLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-2-14-6-12-15-16-13(20-12)17-7-9-3-4-10-11(5-9)19-8-18-10/h3-5,14H,2,6-8H2,1H3.
What are the key properties of N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 293.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzodioxol-5-ylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80624098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).