2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole

C13H22BrN5S — CID 58553172

IUPAC2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole
SMILESCN1CCC(CN2CCN(c3nnc(Br)s3)CC2)CC1
InChIInChI=1S/C13H22BrN5S/c1-17-4-2-11(3-5-17)10-18-6-8-19(9-7-18)13-16-15-12(14)20-13/h11H,2-10H2,1H3
InChIKeyKDEUIHYVSWMUGG-UHFFFAOYSA-N
MW360.33 g/mol
LogP1.76
Rot. Bonds3

About 2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole

2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 58553172) has the molecular formula C13H22BrN5S and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole
PubChem CID58553172
Molecular FormulaC13H22BrN5S
Molecular Weight360.33 g/mol
Exact Mass359.08
IUPAC Name2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole
SMILESCN1CCC(CN2CCN(c3nnc(Br)s3)CC2)CC1
InChIInChI=1S/C13H22BrN5S/c1-17-4-2-11(3-5-17)10-18-6-8-19(9-7-18)13-16-15-12(14)20-13/h11H,2-10H2,1H3
InChIKeyKDEUIHYVSWMUGG-UHFFFAOYSA-N
XLogP1.76
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole (CID 58553172) is 2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole is CN1CCC(CN2CCN(c3nnc(Br)s3)CC2)CC1.
What is the InChIKey of 2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is KDEUIHYVSWMUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN5S/c1-17-4-2-11(3-5-17)10-18-6-8-19(9-7-18)13-16-15-12(14)20-13/h11H,2-10H2,1H3.
What are the key properties of 2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole?
2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 360.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 58553172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).