1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

C20H25ClN2O4S — CID 27841620

IUPAC1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H25ClN2O4S/c1-25-16-10-14(11-17(26-2)20(16)27-3)12-19(24)23-8-6-22(7-9-23)13-15-4-5-18(21)28-15/h4-5,10-11H,6-9,12-13H2,1-3H3
InChIKeyOAIQZSWEWSHOCH-UHFFFAOYSA-N
MW424.95 g/mol
LogP3.31
Rot. Bonds7

About 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 27841620) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID27841620
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(CC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H25ClN2O4S/c1-25-16-10-14(11-17(26-2)20(16)27-3)12-19(24)23-8-6-22(7-9-23)13-15-4-5-18(21)28-15/h4-5,10-11H,6-9,12-13H2,1-3H3
InChIKeyOAIQZSWEWSHOCH-UHFFFAOYSA-N
XLogP3.31
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone with MolForge

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Related Compounds

1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 46448602
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 55905804
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methoxypropan-1-one
CID 106111928
1-(4-methyl-1,4-diazepan-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 78769321
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8839838
[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 18169697
2-[4-[2-(5-chlorothiophen-2-yl)ethyl]piperazin-1-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 170962218
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-hydroxypentan-1-one
CID 79204548
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8779416

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone (CID 27841620) is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(CC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is OAIQZSWEWSHOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4S/c1-25-16-10-14(11-17(26-2)20(16)27-3)12-19(24)23-8-6-22(7-9-23)13-15-4-5-18(21)28-15/h4-5,10-11H,6-9,12-13H2,1-3H3.
What are the key properties of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone?
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 424.95 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 27841620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).