2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

C21H27N3O4S — CID 8676266

IUPAC2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CN(C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)c(OC)c1
InChIInChI=1S/C21H27N3O4S/c1-22(14-16-6-7-17(27-2)13-18(16)28-3)15-20(25)23-8-10-24(11-9-23)21(26)19-5-4-12-29-19/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeySJIMXEWGICNHFS-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.18
Rot. Bonds7

About 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 8676266) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID8676266
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(CN(C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)c(OC)c1
InChIInChI=1S/C21H27N3O4S/c1-22(14-16-6-7-17(27-2)13-18(16)28-3)15-20(25)23-8-10-24(11-9-23)21(26)19-5-4-12-29-19/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeySJIMXEWGICNHFS-UHFFFAOYSA-N
XLogP2.18
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8709155
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 43053277
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 51143645
2-[methyl(thiophen-3-ylmethyl)amino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9054927
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 40882275
2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798155
(4-methoxyphenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 717242
2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetic acid
CID 60712632
2-[(2-ethyl-4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 120836001
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 2-hydroxy-4-methoxybenzoate
CID 8522085
2-[4-(3-methoxyphenyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 38125181
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 112790494

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 8676266) is 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is COc1ccc(CN(C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is SJIMXEWGICNHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-22(14-16-6-7-17(27-2)13-18(16)28-3)15-20(25)23-8-10-24(11-9-23)21(26)19-5-4-12-29-19/h4-7,12-13H,8-11,14-15H2,1-3H3.
What are the key properties of 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 417.53 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 8676266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).