N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine

C13H15N3O2S — CID 105141112

IUPACN-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)c1cnns1
InChIInChI=1S/C13H15N3O2S/c1-2-14-13(12-8-15-16-19-12)9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7-8,13-14H,2,5-6H2,1H3
InChIKeyPBYCBXMIGZTTCU-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.01
Rot. Bonds4

About N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine

N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine (PubChem CID 105141112) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine
PubChem CID105141112
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)c1cnns1
InChIInChI=1S/C13H15N3O2S/c1-2-14-13(12-8-15-16-19-12)9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7-8,13-14H,2,5-6H2,1H3
InChIKeyPBYCBXMIGZTTCU-UHFFFAOYSA-N
XLogP2.01
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(thiadiazol-5-yl)methanamine
CID 105143401
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylthiadiazol-5-yl)methyl]ethanamine
CID 105141158
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine
CID 115827350
N-[(4-propan-2-ylphenyl)-(thiadiazol-5-yl)methyl]ethanamine
CID 105144822
N-[(3,4-dimethoxyphenyl)-(thiadiazol-5-yl)methyl]ethanamine
CID 105141221
N-[(5-bromo-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 79977080
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-3-yl)methyl]ethanamine
CID 43490467
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105141141
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-2-yl)methyl]ethanamine
CID 62789488
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(5-ethylfuran-2-yl)methyl]ethanamine
CID 62346595
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 105010722
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine (CID 105141112) is N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCCO2)c1cnns1.
What is the InChIKey of N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine?
The InChIKey is PBYCBXMIGZTTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-14-13(12-8-15-16-19-12)9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7-8,13-14H,2,5-6H2,1H3.
What are the key properties of N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine?
N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine has a molecular weight of 277.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 105141112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).