5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

C13H20BrN5S — CID 4765629

IUPAC5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nn(CCc2nnc(NCC(C)C)s2)c(C)c1Br
InChIInChI=1S/C13H20BrN5S/c1-8(2)7-15-13-17-16-11(20-13)5-6-19-10(4)12(14)9(3)18-19/h8H,5-7H2,1-4H3,(H,15,17)
InChIKeyUEHKVLXLJXJPSR-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.42
Rot. Bonds6

About 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine

5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 4765629) has the molecular formula C13H20BrN5S and a molecular weight of 358.31 g/mol. Its IUPAC name is 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
PubChem CID4765629
Molecular FormulaC13H20BrN5S
Molecular Weight358.31 g/mol
Exact Mass357.06
IUPAC Name5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
SMILESCc1nn(CCc2nnc(NCC(C)C)s2)c(C)c1Br
InChIInChI=1S/C13H20BrN5S/c1-8(2)7-15-13-17-16-11(20-13)5-6-19-10(4)12(14)9(3)18-19/h8H,5-7H2,1-4H3,(H,15,17)
InChIKeyUEHKVLXLJXJPSR-UHFFFAOYSA-N
XLogP3.42
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 843702
5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-butyl-1,3,4-thiadiazol-2-amine
CID 1767587
5-[2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 4765571
5-(4-chloro-1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 4765202
N-[5-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-1,3,4-thiadiazol-2-yl]-N-isobutylamine
CID 756792
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 75505625
5-isopropyl-N-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 131952821
5-tert-butyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 132969405
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4770501
5-(difluoromethyl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 86791045
5-isopropyl-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1,3,4-thiadiazol-2-amine
CID 131951766
5-(1,5-dimethylpyrazol-3-yl)-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 4536700

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine (CID 4765629) is 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is Cc1nn(CCc2nnc(NCC(C)C)s2)c(C)c1Br.
What is the InChIKey of 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is UEHKVLXLJXJPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5S/c1-8(2)7-15-13-17-16-11(20-13)5-6-19-10(4)12(14)9(3)18-19/h8H,5-7H2,1-4H3,(H,15,17).
What are the key properties of 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine?
5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 358.31 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 4765629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).