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

C22H23FN4O2S2 — CID 3670644

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESO=C(CSC1=NCCS1)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H23FN4O2S2/c23-19-4-2-1-3-18(19)21(29)27-12-10-26(11-13-27)17-7-5-16(6-8-17)25-20(28)15-31-22-24-9-14-30-22/h1-8H,9-15H2,(H,25,28)
InChIKeyOSYHSOLYURJTKA-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.56
Rot. Bonds5

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

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 3670644) has the molecular formula C22H23FN4O2S2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
PubChem CID3670644
Molecular FormulaC22H23FN4O2S2
Molecular Weight458.58 g/mol
Exact Mass458.12
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
SMILESO=C(CSC1=NCCS1)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H23FN4O2S2/c23-19-4-2-1-3-18(19)21(29)27-12-10-26(11-13-27)17-7-5-16(6-8-17)25-20(28)15-31-22-24-9-14-30-22/h1-8H,9-15H2,(H,25,28)
InChIKeyOSYHSOLYURJTKA-UHFFFAOYSA-N
XLogP3.56
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.56
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

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 3435498
N-[4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 3647952
N-[4-[4-(3-bromobenzoyl)piperazin-1-yl]phenyl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 4283347
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3933864
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3551114
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 4546501
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
CID 3886802
2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17273892
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 5185518
4-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 1133694
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 21230694

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide (CID 3670644) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide is O=C(CSC1=NCCS1)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?
The InChIKey is OSYHSOLYURJTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S2/c23-19-4-2-1-3-18(19)21(29)27-12-10-26(11-13-27)17-7-5-16(6-8-17)25-20(28)15-31-22-24-9-14-30-22/h1-8H,9-15H2,(H,25,28).
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 458.58 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3670644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).