2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C22H21BrFN3OS2 — CID 16900054

IUPAC2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(SCc2ccc(Br)cc2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21BrFN3OS2/c23-17-3-1-16(2-4-17)14-29-22-25-19(15-30-22)13-21(28)27-11-9-26(10-12-27)20-7-5-18(24)6-8-20/h1-8,15H,9-14H2
InChIKeyUHBVHMCGCAPKIF-UHFFFAOYSA-N
MW506.47 g/mol
LogP5.23
Rot. Bonds6

About 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 16900054) has the molecular formula C22H21BrFN3OS2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID16900054
Molecular FormulaC22H21BrFN3OS2
Molecular Weight506.47 g/mol
Exact Mass505.03
IUPAC Name2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1csc(SCc2ccc(Br)cc2)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21BrFN3OS2/c23-17-3-1-16(2-4-17)14-29-22-25-19(15-30-22)13-21(28)27-11-9-26(10-12-27)20-7-5-18(24)6-8-20/h1-8,15H,9-14H2
InChIKeyUHBVHMCGCAPKIF-UHFFFAOYSA-N
XLogP5.23
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16900055
N-(4-chlorophenyl)-2-[[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 16899261
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899683
4-[4-[2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]piperazin-1-yl]benzamide
CID 86969118
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[2-[(4-methylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]ethanone
CID 16900268
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 110386604
2-[2-[(4-chlorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 16899929
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 16557193
1-(4-fluorophenyl)-3-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea
CID 41159439
N-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 41160012
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 50753541
2-[(4-bromophenyl)methyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 32516891

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 16900054) is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(Cc1csc(SCc2ccc(Br)cc2)n1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is UHBVHMCGCAPKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3OS2/c23-17-3-1-16(2-4-17)14-29-22-25-19(15-30-22)13-21(28)27-11-9-26(10-12-27)20-7-5-18(24)6-8-20/h1-8,15H,9-14H2.
What are the key properties of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 506.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 16900054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).