[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone

C19H20ClFN2O2S — CID 55716288

IUPAC[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
SMILESCCc1cc(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)sc1C
InChIInChI=1S/C19H20ClFN2O2S/c1-3-13-10-17(26-12(13)2)19(25)23-8-6-22(7-9-23)18(24)15-11-14(20)4-5-16(15)21/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeySPFJIMXNISXICN-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.01
Rot. Bonds3

About [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone

[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone (PubChem CID 55716288) has the molecular formula C19H20ClFN2O2S and a molecular weight of 394.90 g/mol. Its IUPAC name is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
PubChem CID55716288
Molecular FormulaC19H20ClFN2O2S
Molecular Weight394.90 g/mol
Exact Mass394.09
IUPAC Name[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
SMILESCCc1cc(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)sc1C
InChIInChI=1S/C19H20ClFN2O2S/c1-3-13-10-17(26-12(13)2)19(25)23-8-6-22(7-9-23)18(24)15-11-14(20)4-5-16(15)21/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeySPFJIMXNISXICN-UHFFFAOYSA-N
XLogP4.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 9146285
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583
azepan-1-yl-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 60634850
(4-ethyl-5-methylthiophen-2-yl)-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38753324
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 9370334
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
(4-ethyl-5-methylthiophen-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 78785729
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 60970274
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-chloro-2-fluorophenyl)methanone
CID 55415388
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
(5-chloro-2-fluorophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95351618

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone (CID 55716288) is [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone is CCc1cc(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)sc1C.
What is the InChIKey of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
The InChIKey is SPFJIMXNISXICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2S/c1-3-13-10-17(26-12(13)2)19(25)23-8-6-22(7-9-23)18(24)15-11-14(20)4-5-16(15)21/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone?
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone has a molecular weight of 394.90 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 55716288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).