N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

C13H15N3O3S — CID 133352016

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCc1nsc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H15N3O3S/c1-17-5-4-12-15-13(20-16-12)14-7-9-2-3-10-11(6-9)19-8-18-10/h2-3,6H,4-5,7-8H2,1H3,(H,14,15,16)
InChIKeyXOXHDYIJYURWOH-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.07
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 133352016) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
PubChem CID133352016
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCCc1nsc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H15N3O3S/c1-17-5-4-12-15-13(20-16-12)14-7-9-2-3-10-11(6-9)19-8-18-10/h2-3,6H,4-5,7-8H2,1H3,(H,14,15,16)
InChIKeyXOXHDYIJYURWOH-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 133335113
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65271428
N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 133365786
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133358618
3-(2-methoxyethyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine
CID 133335287
N-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2-(methoxymethyl)pyrimidin-4-amine
CID 82456598
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886197
N-[3-[[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 133335545
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 109206048
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 133358615
6-(1,3-benzodioxol-5-ylmethylamino)-2-(methoxymethyl)-1H-pyrimidine-4-thione
CID 82457476
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 22542548

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine (CID 133352016) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is COCCc1nsc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is XOXHDYIJYURWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-17-5-4-12-15-13(20-16-12)14-7-9-2-3-10-11(6-9)19-8-18-10/h2-3,6H,4-5,7-8H2,1H3,(H,14,15,16).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 293.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133352016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).