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

C12H12BrClN4S — CID 64622820

IUPAC2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESClc1cccc(N2CCN(c3nnc(Br)s3)CC2)c1
InChIInChI=1S/C12H12BrClN4S/c13-11-15-16-12(19-11)18-6-4-17(5-7-18)10-3-1-2-9(14)8-10/h1-3,8H,4-7H2
InChIKeyKBDAIXNAOJRUIF-UHFFFAOYSA-N
MW359.68 g/mol
LogP3.28
Rot. Bonds2

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

2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole (PubChem CID 64622820) has the molecular formula C12H12BrClN4S and a molecular weight of 359.68 g/mol. Its IUPAC name is 2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole
PubChem CID64622820
Molecular FormulaC12H12BrClN4S
Molecular Weight359.68 g/mol
Exact Mass357.97
IUPAC Name2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole
SMILESClc1cccc(N2CCN(c3nnc(Br)s3)CC2)c1
InChIInChI=1S/C12H12BrClN4S/c13-11-15-16-12(19-11)18-6-4-17(5-7-18)10-3-1-2-9(14)8-10/h1-3,8H,4-7H2
InChIKeyKBDAIXNAOJRUIF-UHFFFAOYSA-N
XLogP3.28
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.68
LogP ≤ 53.28
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-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole (CID 64622820) is 2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole is Clc1cccc(N2CCN(c3nnc(Br)s3)CC2)c1.
What is the InChIKey of 2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole?
The InChIKey is KBDAIXNAOJRUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4S/c13-11-15-16-12(19-11)18-6-4-17(5-7-18)10-3-1-2-9(14)8-10/h1-3,8H,4-7H2.
What are the key properties of 2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole?
2-bromo-5-[4-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole has a molecular weight of 359.68 g/mol, XLogP of 3.28, 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-(3-chlorophenyl)piperazin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 64622820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).