5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole

C21H23BrN4O2S2 — CID 4573245

IUPAC5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)C(C)C3)n2)cc1
InChIInChI=1S/C21H23BrN4O2S2/c1-15-3-5-17(6-4-15)13-20-23-21(29-24-20)25-11-12-26(16(2)14-25)30(27,28)19-9-7-18(22)8-10-19/h3-10,16H,11-14H2,1-2H3
InChIKeyYCVGZFDUIJVDCU-UHFFFAOYSA-N
MW507.48 g/mol
LogP4.10
Rot. Bonds5

About 5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole

5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (PubChem CID 4573245) has the molecular formula C21H23BrN4O2S2 and a molecular weight of 507.48 g/mol. Its IUPAC name is 5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
PubChem CID4573245
Molecular FormulaC21H23BrN4O2S2
Molecular Weight507.48 g/mol
Exact Mass506.04
IUPAC Name5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)C(C)C3)n2)cc1
InChIInChI=1S/C21H23BrN4O2S2/c1-15-3-5-17(6-4-15)13-20-23-21(29-24-20)25-11-12-26(16(2)14-25)30(27,28)19-9-7-18(22)8-10-19/h3-10,16H,11-14H2,1-2H3
InChIKeyYCVGZFDUIJVDCU-UHFFFAOYSA-N
XLogP4.10
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(2,5-dichlorophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4006598
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]propan-1-one
CID 4006668
cyclopentyl-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 3987218
(2R)-2-methyl-N-(4-methylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 7495143
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 3693329
[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 3476062
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]heptan-1-one
CID 3548601
5-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 4309849
(2R)-2-ethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 11903421
1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 7296796
1-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenoxyethanone
CID 4675285
5-[4-(6,7-dihydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole
CID 70870143

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole (CID 4573245) is 5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is Cc1ccc(Cc2nsc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)C(C)C3)n2)cc1.
What is the InChIKey of 5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is YCVGZFDUIJVDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O2S2/c1-15-3-5-17(6-4-15)13-20-23-21(29-24-20)25-11-12-26(16(2)14-25)30(27,28)19-9-7-18(22)8-10-19/h3-10,16H,11-14H2,1-2H3.
What are the key properties of 5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole?
5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 507.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenyl)sulfonyl-3-methylpiperazin-1-yl]-3-[(4-methylphenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 4573245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).