[4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C21H21BrN4OS — CID 100751410

IUPAC[4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3snnc3-c3ccc(Br)cc3)CC2)c1C
InChIInChI=1S/C21H21BrN4OS/c1-14-4-3-5-18(15(14)2)25-10-12-26(13-11-25)21(27)20-19(23-24-28-20)16-6-8-17(22)9-7-16/h3-9H,10-13H2,1-2H3
InChIKeyBUHWTTQAXWDWKH-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.55
Rot. Bonds3

About [4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

[4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 100751410) has the molecular formula C21H21BrN4OS and a molecular weight of 457.40 g/mol. Its IUPAC name is [4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID100751410
Molecular FormulaC21H21BrN4OS
Molecular Weight457.40 g/mol
Exact Mass456.06
IUPAC Name[4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3snnc3-c3ccc(Br)cc3)CC2)c1C
InChIInChI=1S/C21H21BrN4OS/c1-14-4-3-5-18(15(14)2)25-10-12-26(13-11-25)21(27)20-19(23-24-28-20)16-6-8-17(22)9-7-16/h3-9H,10-13H2,1-2H3
InChIKeyBUHWTTQAXWDWKH-UHFFFAOYSA-N
XLogP4.55
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-bromophenyl)thiadiazol-5-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 100751150
[4-(4-bromophenyl)thiadiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 100751023
[4-(4-bromophenyl)thiadiazol-5-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 100751140
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 110695733
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
(2-butyl-4-methyl-1,3-thiazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 55684389
4-amino-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-1,2-thiazole-3-carboxamide
CID 52905799
(6-chloropyridazin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 110678435
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110648961
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 2712772
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 100751410) is [4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3snnc3-c3ccc(Br)cc3)CC2)c1C.
What is the InChIKey of [4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is BUHWTTQAXWDWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4OS/c1-14-4-3-5-18(15(14)2)25-10-12-26(13-11-25)21(27)20-19(23-24-28-20)16-6-8-17(22)9-7-16/h3-9H,10-13H2,1-2H3.
What are the key properties of [4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 457.40 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)thiadiazol-5-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 100751410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).