5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine

C26H29N5OS — CID 59128995

IUPAC5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine
SMILESCN(Cc1ccccc1)Cc1nnc(Nc2cccnc2Oc2ccccc2C(C)(C)C)s1
InChIInChI=1S/C26H29N5OS/c1-26(2,3)20-13-8-9-15-22(20)32-24-21(14-10-16-27-24)28-25-30-29-23(33-25)18-31(4)17-19-11-6-5-7-12-19/h5-16H,17-18H2,1-4H3,(H,28,30)
InChIKeyVIYFKWCUXQHCSA-UHFFFAOYSA-N
MW459.62 g/mol
LogP6.40
Rot. Bonds8

About 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine

5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine (PubChem CID 59128995) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine
PubChem CID59128995
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine
SMILESCN(Cc1ccccc1)Cc1nnc(Nc2cccnc2Oc2ccccc2C(C)(C)C)s1
InChIInChI=1S/C26H29N5OS/c1-26(2,3)20-13-8-9-15-22(20)32-24-21(14-10-16-27-24)28-25-30-29-23(33-25)18-31(4)17-19-11-6-5-7-12-19/h5-16H,17-18H2,1-4H3,(H,28,30)
InChIKeyVIYFKWCUXQHCSA-UHFFFAOYSA-N
XLogP6.40
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine (CID 59128995) is 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine is CN(Cc1ccccc1)Cc1nnc(Nc2cccnc2Oc2ccccc2C(C)(C)C)s1.
What is the InChIKey of 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VIYFKWCUXQHCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-26(2,3)20-13-8-9-15-22(20)32-24-21(14-10-16-27-24)28-25-30-29-23(33-25)18-31(4)17-19-11-6-5-7-12-19/h5-16H,17-18H2,1-4H3,(H,28,30).
What are the key properties of 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 459.62 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(methyl)amino]methyl]-N-[2-(2-tert-butylphenoxy)-3-pyridinyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 59128995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).