[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone

C20H23FN2OS — CID 43047826

IUPAC[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C)c(C(=O)N2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C20H23FN2OS/c1-15-7-8-17(25-2)13-18(15)20(24)23-11-9-22(10-12-23)14-16-5-3-4-6-19(16)21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyKJAUDROYBBTHHR-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.81
Rot. Bonds4

About [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone

[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone (PubChem CID 43047826) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
PubChem CID43047826
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C)c(C(=O)N2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C20H23FN2OS/c1-15-7-8-17(25-2)13-18(15)20(24)23-11-9-22(10-12-23)14-16-5-3-4-6-19(16)21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyKJAUDROYBBTHHR-UHFFFAOYSA-N
XLogP3.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 110399164
[2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19327460
[2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9467029
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 19292997
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046457
[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 33261222
2-(2-fluorophenyl)sulfanyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55359683

Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone?
The IUPAC name of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone (CID 43047826) is [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone is CSc1ccc(C)c(C(=O)N2CCN(Cc3ccccc3F)CC2)c1.
What is the InChIKey of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone?
The InChIKey is KJAUDROYBBTHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2OS/c1-15-7-8-17(25-2)13-18(15)20(24)23-11-9-22(10-12-23)14-16-5-3-4-6-19(16)21/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of [4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone?
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone has a molecular weight of 358.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 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-methyl-5-methylsulfanylphenyl)methanone is sourced from PubChem (CID 43047826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).