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

C23H26N2O2S2 — CID 19495395

IUPAC[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESCc1cccc(OCc2csc(C(=O)N3CCN(Cc4cccs4)CC3)c2)c1C
InChIInChI=1S/C23H26N2O2S2/c1-17-5-3-7-21(18(17)2)27-15-19-13-22(29-16-19)23(26)25-10-8-24(9-11-25)14-20-6-4-12-28-20/h3-7,12-13,16H,8-11,14-15H2,1-2H3
InChIKeyIIIDCLPWVPZQAZ-UHFFFAOYSA-N
MW426.61 g/mol
LogP4.96
Rot. Bonds6

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

[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 19495395) has the molecular formula C23H26N2O2S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID19495395
Molecular FormulaC23H26N2O2S2
Molecular Weight426.61 g/mol
Exact Mass426.14
IUPAC Name[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESCc1cccc(OCc2csc(C(=O)N3CCN(Cc4cccs4)CC3)c2)c1C
InChIInChI=1S/C23H26N2O2S2/c1-17-5-3-7-21(18(17)2)27-15-19-13-22(29-16-19)23(26)25-10-8-24(9-11-25)14-20-6-4-12-28-20/h3-7,12-13,16H,8-11,14-15H2,1-2H3
InChIKeyIIIDCLPWVPZQAZ-UHFFFAOYSA-N
XLogP4.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19495330
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19503215
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[(2,4,6-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19501310
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 19495394
[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 19471536
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489113
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498826
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498822
[4-[(2-methylphenoxy)methyl]thiophen-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19498840
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489110
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]thiophen-2-yl]methanone
CID 19484749
[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-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (CID 19495395) is [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is Cc1cccc(OCc2csc(C(=O)N3CCN(Cc4cccs4)CC3)c2)c1C.
What is the InChIKey of [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is IIIDCLPWVPZQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S2/c1-17-5-3-7-21(18(17)2)27-15-19-13-22(29-16-19)23(26)25-10-8-24(9-11-25)14-20-6-4-12-28-20/h3-7,12-13,16H,8-11,14-15H2,1-2H3.
What are the key properties of [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 426.61 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 19495395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).