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

C25H28N2O2S — CID 19471815

IUPAC(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1ccc(OCc2csc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1C
InChIInChI=1S/C25H28N2O2S/c1-19-8-9-23(14-20(19)2)29-17-22-15-24(30-18-22)25(28)27-12-10-26(11-13-27)16-21-6-4-3-5-7-21/h3-9,14-15,18H,10-13,16-17H2,1-2H3
InChIKeyUSPRTULNDXRQIX-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.90
Rot. Bonds6

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

(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19471815) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19471815
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1ccc(OCc2csc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1C
InChIInChI=1S/C25H28N2O2S/c1-19-8-9-23(14-20(19)2)29-17-22-15-24(30-18-22)25(28)27-12-10-26(11-13-27)16-21-6-4-3-5-7-21/h3-9,14-15,18H,10-13,16-17H2,1-2H3
InChIKeyUSPRTULNDXRQIX-UHFFFAOYSA-N
XLogP4.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824
(4-benzylpiperazin-1-yl)-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491068
[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19483395
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471887
(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19497037
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19503399
(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-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493095
[4-[(4-chloro-3-methylphenoxy)methyl]thiophen-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19483385
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498826
[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19505248

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone (CID 19471815) is (4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone is Cc1ccc(OCc2csc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1C.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is USPRTULNDXRQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-19-8-9-23(14-20(19)2)29-17-22-15-24(30-18-22)25(28)27-12-10-26(11-13-27)16-21-6-4-3-5-7-21/h3-9,14-15,18H,10-13,16-17H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 420.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19471815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).