[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

C26H30N2O2S — CID 19495330

IUPAC[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cc(COc4cccc(C)c4C)cs3)CC2)c1
InChIInChI=1S/C26H30N2O2S/c1-19-6-4-8-22(14-19)16-27-10-12-28(13-11-27)26(29)25-15-23(18-31-25)17-30-24-9-5-7-20(2)21(24)3/h4-9,14-15,18H,10-13,16-17H2,1-3H3
InChIKeyQBNVIARVGVGCOQ-UHFFFAOYSA-N
MW434.61 g/mol
LogP5.21
Rot. Bonds6

About [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone

[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19495330) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19495330
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1cccc(CN2CCN(C(=O)c3cc(COc4cccc(C)c4C)cs3)CC2)c1
InChIInChI=1S/C26H30N2O2S/c1-19-6-4-8-22(14-19)16-27-10-12-28(13-11-27)26(29)25-15-23(18-31-25)17-30-24-9-5-7-20(2)21(24)3/h4-9,14-15,18H,10-13,16-17H2,1-3H3
InChIKeyQBNVIARVGVGCOQ-UHFFFAOYSA-N
XLogP5.21
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489113
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19495395
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 19495394
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498822
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489110
[4-[(2-methylphenoxy)methyl]thiophen-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19498840
(4-benzylpiperazin-1-yl)-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491068
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498826
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491195
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19492851
[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19488654

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19495330) is [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1cccc(CN2CCN(C(=O)c3cc(COc4cccc(C)c4C)cs3)CC2)c1.
What is the InChIKey of [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is QBNVIARVGVGCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-19-6-4-8-22(14-19)16-27-10-12-28(13-11-27)26(29)25-15-23(18-31-25)17-30-24-9-5-7-20(2)21(24)3/h4-9,14-15,18H,10-13,16-17H2,1-3H3.
What are the key properties of [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone?
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 434.61 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19495330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).