(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

C20H17Cl2FN2OS — CID 22196652

IUPAC(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H17Cl2FN2OS/c21-14-4-5-16-17(11-14)27-19(18(16)22)20(26)25-8-6-24(7-9-25)12-13-2-1-3-15(23)10-13/h1-5,10-11H,6-9,12H2
InChIKeyGPALJRBHHKQAEU-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.31
Rot. Bonds3

About (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone

(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 22196652) has the molecular formula C20H17Cl2FN2OS and a molecular weight of 423.34 g/mol. Its IUPAC name is (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID22196652
Molecular FormulaC20H17Cl2FN2OS
Molecular Weight423.34 g/mol
Exact Mass422.04
IUPAC Name(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(Cc2cccc(F)c2)CC1
InChIInChI=1S/C20H17Cl2FN2OS/c21-14-4-5-16-17(11-14)27-19(18(16)22)20(26)25-8-6-24(7-9-25)12-13-2-1-3-15(23)10-13/h1-5,10-11H,6-9,12H2
InChIKeyGPALJRBHHKQAEU-UHFFFAOYSA-N
XLogP5.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(3,6-dichloro-1-benzothiophen-2-yl)methanone
CID 22196754
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196774
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 22196659
[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 30339776
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 22196767
(2,3-dichlorophenyl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19291232
N-(3-chlorophenyl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196684
1-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 17249025
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2,3-dichlorophenyl)acetamide
CID 22196687
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
azepan-1-yl-(3-chloro-6-fluoro-1-benzothiophen-2-yl)methanone
CID 2426410

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 22196652) is (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(Cc2cccc(F)c2)CC1.
What is the InChIKey of (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is GPALJRBHHKQAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN2OS/c21-14-4-5-16-17(11-14)27-19(18(16)22)20(26)25-8-6-24(7-9-25)12-13-2-1-3-15(23)10-13/h1-5,10-11H,6-9,12H2.
What are the key properties of (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone?
(3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 423.34 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 22196652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).