[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone

C24H25ClN2O3S — CID 19505248

IUPAC[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cc(COc4cccc(Cl)c4)cs3)CC2)c1
InChIInChI=1S/C24H25ClN2O3S/c1-29-21-6-2-4-18(12-21)15-26-8-10-27(11-9-26)24(28)23-13-19(17-31-23)16-30-22-7-3-5-20(25)14-22/h2-7,12-14,17H,8-11,15-16H2,1H3
InChIKeyBMLOKJVVFSXETK-UHFFFAOYSA-N
MW457.00 g/mol
LogP4.95
Rot. Bonds7

About [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone

[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19505248) has the molecular formula C24H25ClN2O3S and a molecular weight of 457.00 g/mol. Its IUPAC name is [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19505248
Molecular FormulaC24H25ClN2O3S
Molecular Weight457.00 g/mol
Exact Mass456.13
IUPAC Name[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cc(COc4cccc(Cl)c4)cs3)CC2)c1
InChIInChI=1S/C24H25ClN2O3S/c1-29-21-6-2-4-18(12-21)15-26-8-10-27(11-9-26)24(28)23-13-19(17-31-23)16-30-22-7-3-5-20(25)14-22/h2-7,12-14,17H,8-11,15-16H2,1H3
InChIKeyBMLOKJVVFSXETK-UHFFFAOYSA-N
XLogP4.95
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491195
[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19488654
[4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19486517
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498822
(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489110
(4-benzylpiperazin-1-yl)-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491068
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19500961
[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19505198
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19503403
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19492851
(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471815

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 19505248) is [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1cccc(CN2CCN(C(=O)c3cc(COc4cccc(Cl)c4)cs3)CC2)c1.
What is the InChIKey of [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is BMLOKJVVFSXETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3S/c1-29-21-6-2-4-18(12-21)15-26-8-10-27(11-9-26)24(28)23-13-19(17-31-23)16-30-22-7-3-5-20(25)14-22/h2-7,12-14,17H,8-11,15-16H2,1H3.
What are the key properties of [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 457.00 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19505248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).