[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C18H22N2O3S — CID 712500

IUPAC[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccs3)CC2)c1OC
InChIInChI=1S/C18H22N2O3S/c1-22-15-6-3-5-14(17(15)23-2)13-19-8-10-20(11-9-19)18(21)16-7-4-12-24-16/h3-7,12H,8-11,13H2,1-2H3
InChIKeyLQJJUXXQTJGLEL-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.72
Rot. Bonds5

About [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 712500) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID712500
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cccs3)CC2)c1OC
InChIInChI=1S/C18H22N2O3S/c1-22-15-6-3-5-14(17(15)23-2)13-19-8-10-20(11-9-19)18(21)16-7-4-12-24-16/h3-7,12H,8-11,13H2,1-2H3
InChIKeyLQJJUXXQTJGLEL-UHFFFAOYSA-N
XLogP2.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 728907
7-(3,4-Dimethoxyphenyl)-5-Methyl-2-(4-Methylsulfonylpiperazin-1-Yl)carbonyl-Thieno[3,2-C]pyridin-4-One
CID 91668542
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 1246974
(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)(3-methylthiophen-2-yl)methanone
CID 1954203
N-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 3371205
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4879883
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-3-phenylthiophene-2-carboxamide
CID 18111967
[4-(2-Methoxyphenyl)piperidino](2-thienyl)methanone
CID 574275
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
(3,5-Dimethoxy-phenyl)-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-methanone
CID 1074729
N-(2-aminoethyl)-N-[[3-methoxy-4-(phenylmethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 11675630
N-(3-Methoxybenzyl)-5-(3-methoxyphenyl)-N-methylthiophene-2-carboxamide
CID 56934037

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 712500) is [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is COc1cccc(CN2CCN(C(=O)c3cccs3)CC2)c1OC.
What is the InChIKey of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is LQJJUXXQTJGLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-22-15-6-3-5-14(17(15)23-2)13-19-8-10-20(11-9-19)18(21)16-7-4-12-24-16/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 346.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 712500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).