1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

C20H17ClFN3O2S2 — CID 46470794

IUPAC1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C20H17ClFN3O2S2/c21-14-1-2-17(22)16(9-14)20(27)25-6-4-24(5-7-25)18(26)10-15-12-29-19(23-15)13-3-8-28-11-13/h1-3,8-9,11-12H,4-7,10H2
InChIKeyVOIHLLZLYQJBJH-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.19
Rot. Bonds4

About 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 46470794) has the molecular formula C20H17ClFN3O2S2 and a molecular weight of 449.96 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
PubChem CID46470794
Molecular FormulaC20H17ClFN3O2S2
Molecular Weight449.96 g/mol
Exact Mass449.04
IUPAC Name1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C20H17ClFN3O2S2/c21-14-1-2-17(22)16(9-14)20(27)25-6-4-24(5-7-25)18(26)10-15-12-29-19(23-15)13-3-8-28-11-13/h1-3,8-9,11-12H,4-7,10H2
InChIKeyVOIHLLZLYQJBJH-UHFFFAOYSA-N
XLogP4.19
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 46478996
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 31794244
1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]-1,4-diazepan-5-one
CID 62047463
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 26782988
N-cyclopropyl-2-[4-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 17444952
2-[1-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]azetidin-3-yl]acetic acid
CID 64605186
N-(4-chloro-2-methylphenyl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 9138977
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 38169111
2-[4-[2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55456166
1-(1,2-oxazolidin-2-yl)-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 113375701
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 18203923
N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetohydrazide
CID 34056496

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (CID 46470794) is 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ccsc2)n1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is VOIHLLZLYQJBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2S2/c21-14-1-2-17(22)16(9-14)20(27)25-6-4-24(5-7-25)18(26)10-15-12-29-19(23-15)13-3-8-28-11-13/h1-3,8-9,11-12H,4-7,10H2.
What are the key properties of 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 449.96 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 46470794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).