[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C17H18FN3OS — CID 43046457

IUPAC[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C17H18FN3OS/c18-15-6-2-1-4-13(15)12-20-8-10-21(11-9-20)17(22)14-5-3-7-19-16(14)23/h1-7H,8-12H2,(H,19,23)
InChIKeyABOKOLXHPYKERK-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.84
Rot. Bonds3

About [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 43046457) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID43046457
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C17H18FN3OS/c18-15-6-2-1-4-13(15)12-20-8-10-21(11-9-20)17(22)14-5-3-7-19-16(14)23/h1-7H,8-12H2,(H,19,23)
InChIKeyABOKOLXHPYKERK-UHFFFAOYSA-N
XLogP2.84
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167730
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 38045305
[2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9467029
[4-(2-phenylethyl)piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167836
(2-sulfanylidene-1H-pyridin-3-yl)-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 37358891
[2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19327460
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 18167660
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 43047826
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110802313
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 31113719
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 43046457) is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is O=C(c1ccc[nH]c1=S)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is ABOKOLXHPYKERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c18-15-6-2-1-4-13(15)12-20-8-10-21(11-9-20)17(22)14-5-3-7-19-16(14)23/h1-7H,8-12H2,(H,19,23).
What are the key properties of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 43046457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).