1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone

C16H21FN2OS — CID 107023624

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
SMILESO=C(CC1(CS)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H21FN2OS/c17-13-3-1-2-4-14(13)18-7-9-19(10-8-18)15(20)11-16(12-21)5-6-16/h1-4,21H,5-12H2
InChIKeyLKDXXMSQKKLAFC-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.57
Rot. Bonds4

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone (PubChem CID 107023624) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
PubChem CID107023624
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
SMILESO=C(CC1(CS)CC1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H21FN2OS/c17-13-3-1-2-4-14(13)18-7-9-19(10-8-18)15(20)11-16(12-21)5-6-16/h1-4,21H,5-12H2
InChIKeyLKDXXMSQKKLAFC-UHFFFAOYSA-N
XLogP2.57
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[4-(2-fluorophenyl)piperazin-1-yl]butan-1-one
CID 22692254
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-morpholin-4-ylpropane-1,3-dione
CID 108943475
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592
(1-aminocyclobutyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 81179571
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenoxyethanone
CID 807242
(1-aminocyclohexyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 39058439
2-(6-azaspiro[3.4]octan-6-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 167870965
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-phenylpiperazin-1-yl)ethane-1,2-dione
CID 108532363
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 108521142
1-[4-(2-fluorophenyl)piperazin-1-yl]heptan-1-one
CID 3309376
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115950323
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 20969017

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone (CID 107023624) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone is O=C(CC1(CS)CC1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
The InChIKey is LKDXXMSQKKLAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c17-13-3-1-2-4-14(13)18-7-9-19(10-8-18)15(20)11-16(12-21)5-6-16/h1-4,21H,5-12H2.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone?
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone has a molecular weight of 308.42 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(sulfanylmethyl)cyclopropyl]ethanone is sourced from PubChem (CID 107023624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).