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

C15H21N3OS — CID 80624313

IUPACN-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCc1ccc(Oc2nnc(CNC(C)(C)C)s2)cc1C
InChIInChI=1S/C15H21N3OS/c1-10-6-7-12(8-11(10)2)19-14-18-17-13(20-14)9-16-15(3,4)5/h6-8,16H,9H2,1-5H3
InChIKeyAQHPYOFLUNMUCU-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.84
Rot. Bonds4

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

N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 80624313) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID80624313
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCc1ccc(Oc2nnc(CNC(C)(C)C)s2)cc1C
InChIInChI=1S/C15H21N3OS/c1-10-6-7-12(8-11(10)2)19-14-18-17-13(20-14)9-16-15(3,4)5/h6-8,16H,9H2,1-5H3
InChIKeyAQHPYOFLUNMUCU-UHFFFAOYSA-N
XLogP3.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (CID 80624313) is N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is Cc1ccc(Oc2nnc(CNC(C)(C)C)s2)cc1C.
What is the InChIKey of N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is AQHPYOFLUNMUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-10-6-7-12(8-11(10)2)19-14-18-17-13(20-14)9-16-15(3,4)5/h6-8,16H,9H2,1-5H3.
What are the key properties of N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 291.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 80624313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).