2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole

C9H15BrN4S — CID 64622454

IUPAC2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole
SMILESCCN1CCN(c2nnc(Br)s2)CC1C
InChIInChI=1S/C9H15BrN4S/c1-3-13-4-5-14(6-7(13)2)9-12-11-8(10)15-9/h7H,3-6H2,1-2H3
InChIKeyJKFZVCYFORXTDS-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.83
Rot. Bonds2

About 2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole

2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole (PubChem CID 64622454) has the molecular formula C9H15BrN4S and a molecular weight of 291.22 g/mol. Its IUPAC name is 2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole
PubChem CID64622454
Molecular FormulaC9H15BrN4S
Molecular Weight291.22 g/mol
Exact Mass290.02
IUPAC Name2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole
SMILESCCN1CCN(c2nnc(Br)s2)CC1C
InChIInChI=1S/C9H15BrN4S/c1-3-13-4-5-14(6-7(13)2)9-12-11-8(10)15-9/h7H,3-6H2,1-2H3
InChIKeyJKFZVCYFORXTDS-UHFFFAOYSA-N
XLogP1.83
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole (CID 64622454) is 2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole is CCN1CCN(c2nnc(Br)s2)CC1C.
What is the InChIKey of 2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole?
The InChIKey is JKFZVCYFORXTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN4S/c1-3-13-4-5-14(6-7(13)2)9-12-11-8(10)15-9/h7H,3-6H2,1-2H3.
What are the key properties of 2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole?
2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole has a molecular weight of 291.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 64622454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).