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

C12H15N3O3S2 — CID 80620757

IUPACN-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C12H15N3O3S2/c1-3-13-8-11-14-15-12(19-11)18-9-4-6-10(7-5-9)20(2,16)17/h4-7,13H,3,8H2,1-2H3
InChIKeyZVDGWOLZAYNLTB-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.84
Rot. Bonds6

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

N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80620757) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80620757
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC NameN-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2ccc(S(C)(=O)=O)cc2)s1
InChIInChI=1S/C12H15N3O3S2/c1-3-13-8-11-14-15-12(19-11)18-9-4-6-10(7-5-9)20(2,16)17/h4-7,13H,3,8H2,1-2H3
InChIKeyZVDGWOLZAYNLTB-UHFFFAOYSA-N
XLogP1.84
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623942
N-[[5-(4-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624212
N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624392
N-[[5-(3,5-dichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80619941
N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620300
2-methoxy-N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623634
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80624766
N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620568
N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
CID 43807218
2-(chloromethyl)-5-(4-ethoxyphenoxy)-1,3,4-thiadiazole
CID 80618575
N-ethyl-2-(4-methylsulfonylphenoxy)butan-1-amine
CID 62485042
N-[[5-(3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623632

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80620757) is N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(Oc2ccc(S(C)(=O)=O)cc2)s1.
What is the InChIKey of N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is ZVDGWOLZAYNLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-3-13-8-11-14-15-12(19-11)18-9-4-6-10(7-5-9)20(2,16)17/h4-7,13H,3,8H2,1-2H3.
What are the key properties of N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 313.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80620757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).