[4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone

C18H20FN3OS — CID 120730890

IUPAC[4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESCSCc1cc(C(=O)N2CCNCC2c2cccnc2)ccc1F
InChIInChI=1S/C18H20FN3OS/c1-24-12-15-9-13(4-5-16(15)19)18(23)22-8-7-21-11-17(22)14-3-2-6-20-10-14/h2-6,9-10,17,21H,7-8,11-12H2,1H3
InChIKeyKYDWBIMKLJSBAX-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.87
Rot. Bonds4

About [4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone

[4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone (PubChem CID 120730890) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is [4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
PubChem CID120730890
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name[4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
SMILESCSCc1cc(C(=O)N2CCNCC2c2cccnc2)ccc1F
InChIInChI=1S/C18H20FN3OS/c1-24-12-15-9-13(4-5-16(15)19)18(23)22-8-7-21-11-17(22)14-3-2-6-20-10-14/h2-6,9-10,17,21H,7-8,11-12H2,1H3
InChIKeyKYDWBIMKLJSBAX-UHFFFAOYSA-N
XLogP2.87
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromo-4-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729585
(3-fluoro-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731159
(4-bromo-3-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120732014
(3-bromo-4-methylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730620
(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
(3-chloro-5-fluorophenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120731063
N-[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 120731720
N-[[4-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methyl]acetamide
CID 120731142
[4-(3,5-dimethylpyrazol-1-yl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731736
[2-(3,4-difluorophenyl)cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120731899
N-[3-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]propanamide
CID 120731082
N-[2-methyl-5-(2-pyridin-3-ylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 120732089

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone (CID 120730890) is [4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone is CSCc1cc(C(=O)N2CCNCC2c2cccnc2)ccc1F.
What is the InChIKey of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
The InChIKey is KYDWBIMKLJSBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3OS/c1-24-12-15-9-13(4-5-16(15)19)18(23)22-8-7-21-11-17(22)14-3-2-6-20-10-14/h2-6,9-10,17,21H,7-8,11-12H2,1H3.
What are the key properties of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone?
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone has a molecular weight of 345.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(methylsulfanylmethyl)phenyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 120730890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).