[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone

C26H26Cl2N2O2S — CID 19486513

IUPAC[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone
SMILESO=C(c1cc(COc2ccc3c(c2)CCC3)cs1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C26H26Cl2N2O2S/c27-22-6-4-21(24(28)14-22)15-29-8-10-30(11-9-29)26(31)25-12-18(17-33-25)16-32-23-7-5-19-2-1-3-20(19)13-23/h4-7,12-14,17H,1-3,8-11,15-16H2
InChIKeyVCJXTJOQAYGSHC-UHFFFAOYSA-N
MW501.48 g/mol
LogP6.08
Rot. Bonds6

About [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone (PubChem CID 19486513) has the molecular formula C26H26Cl2N2O2S and a molecular weight of 501.48 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone
PubChem CID19486513
Molecular FormulaC26H26Cl2N2O2S
Molecular Weight501.48 g/mol
Exact Mass500.11
IUPAC Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone
SMILESO=C(c1cc(COc2ccc3c(c2)CCC3)cs1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C26H26Cl2N2O2S/c27-22-6-4-21(24(28)14-22)15-29-8-10-30(11-9-29)26(31)25-12-18(17-33-25)16-32-23-7-5-19-2-1-3-20(19)13-23/h4-7,12-14,17H,1-3,8-11,15-16H2
InChIKeyVCJXTJOQAYGSHC-UHFFFAOYSA-N
XLogP6.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19483385
[4-[(2-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19503143
[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19486517
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19497107
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471887
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19503399
[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19505198
[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19483395
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19503403
(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19503440

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone (CID 19486513) is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone is O=C(c1cc(COc2ccc3c(c2)CCC3)cs1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone?
The InChIKey is VCJXTJOQAYGSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O2S/c27-22-6-4-21(24(28)14-22)15-29-8-10-30(11-9-29)26(31)25-12-18(17-33-25)16-32-23-7-5-19-2-1-3-20(19)13-23/h4-7,12-14,17H,1-3,8-11,15-16H2.
What are the key properties of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone?
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone has a molecular weight of 501.48 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 19486513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).