5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

C12H21BrN4S — CID 90282612

IUPAC5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCN1C(C)(C)CC(Nc2nnc(Br)s2)CC1(C)C
InChIInChI=1S/C12H21BrN4S/c1-11(2)6-8(7-12(3,4)17(11)5)14-10-16-15-9(13)18-10/h8H,6-7H2,1-5H3,(H,14,16)
InChIKeyCEDKSTVLUMEOLZ-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.36
Rot. Bonds2

About 5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine

5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 90282612) has the molecular formula C12H21BrN4S and a molecular weight of 333.30 g/mol. Its IUPAC name is 5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
PubChem CID90282612
Molecular FormulaC12H21BrN4S
Molecular Weight333.30 g/mol
Exact Mass332.07
IUPAC Name5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
SMILESCN1C(C)(C)CC(Nc2nnc(Br)s2)CC1(C)C
InChIInChI=1S/C12H21BrN4S/c1-11(2)6-8(7-12(3,4)17(11)5)14-10-16-15-9(13)18-10/h8H,6-7H2,1-5H3,(H,14,16)
InChIKeyCEDKSTVLUMEOLZ-UHFFFAOYSA-N
XLogP3.36
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine (CID 90282612) is 5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is CN1C(C)(C)CC(Nc2nnc(Br)s2)CC1(C)C.
What is the InChIKey of 5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is CEDKSTVLUMEOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN4S/c1-11(2)6-8(7-12(3,4)17(11)5)14-10-16-15-9(13)18-10/h8H,6-7H2,1-5H3,(H,14,16).
What are the key properties of 5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine?
5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 333.30 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 90282612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).