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

C20H18BrClN4OS — CID 3944414

IUPAC(3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C20H18BrClN4OS/c21-16-3-1-2-15(13-16)19(27)25-8-10-26(11-9-25)20-23-18(24-28-20)12-14-4-6-17(22)7-5-14/h1-7,13H,8-12H2
InChIKeyBRYVBDWXHBUZLM-UHFFFAOYSA-N
MW477.82 g/mol
LogP4.51
Rot. Bonds4

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

(3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone (PubChem CID 3944414) has the molecular formula C20H18BrClN4OS and a molecular weight of 477.82 g/mol. Its IUPAC name is (3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
PubChem CID3944414
Molecular FormulaC20H18BrClN4OS
Molecular Weight477.82 g/mol
Exact Mass476.01
IUPAC Name(3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1
InChIInChI=1S/C20H18BrClN4OS/c21-16-3-1-2-15(13-16)19(27)25-8-10-26(11-9-25)20-23-18(24-28-20)12-14-4-6-17(22)7-5-14/h1-7,13H,8-12H2
InChIKeyBRYVBDWXHBUZLM-UHFFFAOYSA-N
XLogP4.51
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.82
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chlorophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 133328581
(4-bromophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone
CID 4272588
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3944440
4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-ethylpiperazine-1-carboxamide
CID 4242322
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
(3-fluorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 3896107
(4-chlorophenyl)-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(3-fluorophenyl)methanone;(3-fluorophenyl)-[2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone;[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-phenylmethanone
CID 173142961
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 3955057
(4-bromophenyl)-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133332965
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 3520837
1-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 5128326
[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 3981910

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone (CID 3944414) is (3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1.
What is the InChIKey of (3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?
The InChIKey is BRYVBDWXHBUZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4OS/c21-16-3-1-2-15(13-16)19(27)25-8-10-26(11-9-25)20-23-18(24-28-20)12-14-4-6-17(22)7-5-14/h1-7,13H,8-12H2.
What are the key properties of (3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone?
(3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone has a molecular weight of 477.82 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 3944414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).