5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine

C22H19BrN4OS — CID 143729298

IUPAC5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)cc(Nc2nnc(-c3cc(Br)ccc3OCc3ccncc3)s2)c1
InChIInChI=1S/C22H19BrN4OS/c1-14-9-15(2)11-18(10-14)25-22-27-26-21(29-22)19-12-17(23)3-4-20(19)28-13-16-5-7-24-8-6-16/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyVUWFTQOYDVZJET-UHFFFAOYSA-N
MW467.39 g/mol
LogP6.30
Rot. Bonds6

About 5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine

5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 143729298) has the molecular formula C22H19BrN4OS and a molecular weight of 467.39 g/mol. Its IUPAC name is 5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID143729298
Molecular FormulaC22H19BrN4OS
Molecular Weight467.39 g/mol
Exact Mass466.05
IUPAC Name5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1cc(C)cc(Nc2nnc(-c3cc(Br)ccc3OCc3ccncc3)s2)c1
InChIInChI=1S/C22H19BrN4OS/c1-14-9-15(2)11-18(10-14)25-22-27-26-21(29-22)19-12-17(23)3-4-20(19)28-13-16-5-7-24-8-6-16/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyVUWFTQOYDVZJET-UHFFFAOYSA-N
XLogP6.30
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[(2-amino-4-pyridinyl)methoxy]-5-bromophenyl]-N-(4-chlorophenyl)-1,3,4-thiadiazol-2-amine
CID 143729393
5-(5-bromo-2-methylphenyl)-N-(2-pyridin-4-ylethyl)-1,3,4-thiadiazol-2-amine
CID 166218387
1-[[5-bromo-2-(pyridin-4-ylmethoxy)benzoyl]amino]-3-(3,5-dimethylphenyl)thiourea
CID 143729387
N-[[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63057171
4-[(2-chloro-4-methylphenoxy)methyl]pyridine
CID 59391367
1-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
CID 63536193
4-[(2,5-dibromothiophen-3-yl)oxymethyl]pyridine
CID 132537424
1-[4-bromo-2-(pyridin-4-ylmethoxy)phenyl]ethanol
CID 102948400
1-[4-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-ethylethanamine
CID 102947675
1-[5-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 63499604
4-bromo-2-fluoro-1-[(4-methylphenyl)methoxy]benzene
CID 146003862
5-(5-bromo-2-fluorophenyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 79742623

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine (CID 143729298) is 5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine is Cc1cc(C)cc(Nc2nnc(-c3cc(Br)ccc3OCc3ccncc3)s2)c1.
What is the InChIKey of 5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is VUWFTQOYDVZJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4OS/c1-14-9-15(2)11-18(10-14)25-22-27-26-21(29-22)19-12-17(23)3-4-20(19)28-13-16-5-7-24-8-6-16/h3-12H,13H2,1-2H3,(H,25,27).
What are the key properties of 5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine?
5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 467.39 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]-N-(3,5-dimethylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 143729298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).