1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone

C17H18ClFN2OS — CID 51244446

IUPAC1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3ccc(Cl)s3)CC2)c(F)c1
InChIInChI=1S/C17H18ClFN2OS/c1-12(22)13-2-4-16(15(19)10-13)21-8-6-20(7-9-21)11-14-3-5-17(18)23-14/h2-5,10H,6-9,11H2,1H3
InChIKeyYJMKTFQLWPZKLS-UHFFFAOYSA-N
MW352.86 g/mol
LogP4.07
Rot. Bonds4

About 1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 51244446) has the molecular formula C17H18ClFN2OS and a molecular weight of 352.86 g/mol. Its IUPAC name is 1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID51244446
Molecular FormulaC17H18ClFN2OS
Molecular Weight352.86 g/mol
Exact Mass352.08
IUPAC Name1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(Cc3ccc(Cl)s3)CC2)c(F)c1
InChIInChI=1S/C17H18ClFN2OS/c1-12(22)13-2-4-16(15(19)10-13)21-8-6-20(7-9-21)11-14-3-5-17(18)23-14/h2-5,10H,6-9,11H2,1H3
InChIKeyYJMKTFQLWPZKLS-UHFFFAOYSA-N
XLogP4.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(5-chlorothiophen-2-yl)butane-1,4-dione
CID 26959832
1-[4-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 18131468
1-[3-fluoro-4-[4-[[3-(hydroxymethyl)oxetan-3-yl]methyl]piperazin-1-yl]phenyl]ethanone
CID 111976551
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 26383061
1-[3-fluoro-4-[4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 26384632
1-[3-fluoro-4-[4-[(2S)-2-hydroxy-2-phenylpropyl]piperazin-1-yl]phenyl]ethanone
CID 52518090
1-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]ethanone
CID 120847538
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9262222
5-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30823751
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(3-chloro-2-methylphenyl)acetamide
CID 34915311

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone (CID 51244446) is 1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(Cc3ccc(Cl)s3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is YJMKTFQLWPZKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2OS/c1-12(22)13-2-4-16(15(19)10-13)21-8-6-20(7-9-21)11-14-3-5-17(18)23-14/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 352.86 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 51244446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).