N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

C22H23BrN4O2S2 — CID 4283347

IUPACN-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSC1=NCCS1)Nc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C22H23BrN4O2S2/c23-17-3-1-2-16(14-17)21(29)27-11-9-26(10-12-27)19-6-4-18(5-7-19)25-20(28)15-31-22-24-8-13-30-22/h1-7,14H,8-13,15H2,(H,25,28)
InChIKeyZJDLXKRZXKXZTP-UHFFFAOYSA-N
MW519.49 g/mol
LogP4.19
Rot. Bonds5

About N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide

N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (PubChem CID 4283347) has the molecular formula C22H23BrN4O2S2 and a molecular weight of 519.49 g/mol. Its IUPAC name is N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
PubChem CID4283347
Molecular FormulaC22H23BrN4O2S2
Molecular Weight519.49 g/mol
Exact Mass518.04
IUPAC NameN-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSC1=NCCS1)Nc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C22H23BrN4O2S2/c23-17-3-1-2-16(14-17)21(29)27-11-9-26(10-12-27)19-6-4-18(5-7-19)25-20(28)15-31-22-24-8-13-30-22/h1-7,14H,8-13,15H2,(H,25,28)
InChIKeyZJDLXKRZXKXZTP-UHFFFAOYSA-N
XLogP4.19
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 3647952
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 3435498
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3670644
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3551443
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 3886802
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 4546501
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5194019
4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 1133694
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-naphthalen-2-ylsulfonylacetamide
CID 4016428
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
2-(4-chlorophenyl)sulfanyl-N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4544621

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide (CID 4283347) is N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is O=C(CSC1=NCCS1)Nc1ccc(N2CCN(C(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
The InChIKey is ZJDLXKRZXKXZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2S2/c23-17-3-1-2-16(14-17)21(29)27-11-9-26(10-12-27)19-6-4-18(5-7-19)25-20(28)15-31-22-24-8-13-30-22/h1-7,14H,8-13,15H2,(H,25,28).
What are the key properties of N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide?
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide has a molecular weight of 519.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 4283347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).