4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one

C8H11BrN4OS — CID 64622452

IUPAC4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1nnc(Br)s1
InChIInChI=1S/C8H11BrN4OS/c1-2-5-6(14)10-3-4-13(5)8-12-11-7(9)15-8/h5H,2-4H2,1H3,(H,10,14)
InChIKeyMQYISQGBPFAOMR-UHFFFAOYSA-N
MW291.17 g/mol
LogP1.02
Rot. Bonds2

About 4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one

4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one (PubChem CID 64622452) has the molecular formula C8H11BrN4OS and a molecular weight of 291.17 g/mol. Its IUPAC name is 4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one
PubChem CID64622452
Molecular FormulaC8H11BrN4OS
Molecular Weight291.17 g/mol
Exact Mass289.98
IUPAC Name4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1nnc(Br)s1
InChIInChI=1S/C8H11BrN4OS/c1-2-5-6(14)10-3-4-13(5)8-12-11-7(9)15-8/h5H,2-4H2,1H3,(H,10,14)
InChIKeyMQYISQGBPFAOMR-UHFFFAOYSA-N
XLogP1.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one?
The IUPAC name of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one (CID 64622452) is 4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1c1nnc(Br)s1.
What is the InChIKey of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one?
The InChIKey is MQYISQGBPFAOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4OS/c1-2-5-6(14)10-3-4-13(5)8-12-11-7(9)15-8/h5H,2-4H2,1H3,(H,10,14).
What are the key properties of 4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one?
4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one has a molecular weight of 291.17 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3,4-thiadiazol-2-yl)-3-ethylpiperazin-2-one is sourced from PubChem (CID 64622452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).