(4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone

C21H21FN2O2S — CID 50845694

IUPAC(4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1c(C(=O)N2CCN(c3ccccc3C)CC2)sc2cccc(F)c12
InChIInChI=1S/C21H21FN2O2S/c1-14-6-3-4-8-16(14)23-10-12-24(13-11-23)21(25)20-19(26-2)18-15(22)7-5-9-17(18)27-20/h3-9H,10-13H2,1-2H3
InChIKeyLFQGZYIVHOQQCU-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.32
Rot. Bonds3

About (4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone

(4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 50845694) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is (4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID50845694
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name(4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCOc1c(C(=O)N2CCN(c3ccccc3C)CC2)sc2cccc(F)c12
InChIInChI=1S/C21H21FN2O2S/c1-14-6-3-4-8-16(14)23-10-12-24(13-11-23)21(25)20-19(26-2)18-15(22)7-5-9-17(18)27-20/h3-9H,10-13H2,1-2H3
InChIKeyLFQGZYIVHOQQCU-UHFFFAOYSA-N
XLogP4.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluoro-3-methoxy-1-benzothiophen-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 50845916
(5-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 50846112
[4-(2-chlorophenyl)piperazin-1-yl]-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 17482771
(4-fluoro-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 35809689
azepan-1-yl-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 36675871
1-benzothiophen-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 25236632
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 42537522
(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 91956550
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 24539423
(3,5-difluorophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151566

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 50845694) is (4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone is COc1c(C(=O)N2CCN(c3ccccc3C)CC2)sc2cccc(F)c12.
What is the InChIKey of (4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is LFQGZYIVHOQQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-14-6-3-4-8-16(14)23-10-12-24(13-11-23)21(25)20-19(26-2)18-15(22)7-5-9-17(18)27-20/h3-9H,10-13H2,1-2H3.
What are the key properties of (4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
(4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 384.48 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methoxy-1-benzothiophen-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 50845694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).