N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine

C14H19N3O2S — CID 80624786

IUPACN-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1cccc(Oc2nnc(CNC(C)(C)C)s2)c1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)15-9-12-16-17-13(20-12)19-11-7-5-6-10(8-11)18-4/h5-8,15H,9H2,1-4H3
InChIKeyBKEJWVBYFKTROV-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.23
Rot. Bonds5

About N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine

N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 80624786) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID80624786
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1cccc(Oc2nnc(CNC(C)(C)C)s2)c1
InChIInChI=1S/C14H19N3O2S/c1-14(2,3)15-9-12-16-17-13(20-12)19-11-7-5-6-10(8-11)18-4/h5-8,15H,9H2,1-4H3
InChIKeyBKEJWVBYFKTROV-UHFFFAOYSA-N
XLogP3.23
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline
CID 80623470
N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623316
N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80624313
N-[[5-(4-bromo-3-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 83134665
N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620300
N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624392
1-[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620026
N-[[5-(5-chloro-2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80620776
1-[5-(4-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620937
[5-(3-ethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80620950
2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
CID 80618992
N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620568

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (CID 80624786) is N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is COc1cccc(Oc2nnc(CNC(C)(C)C)s2)c1.
What is the InChIKey of N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is BKEJWVBYFKTROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-14(2,3)15-9-12-16-17-13(20-12)19-11-7-5-6-10(8-11)18-4/h5-8,15H,9H2,1-4H3.
What are the key properties of N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 293.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 80624786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).