(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone

C23H23N3O4S — CID 19497037

IUPAC(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(COc2ccc([N+](=O)[O-])cc2)cs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H23N3O4S/c27-23(25-12-10-24(11-13-25)15-18-4-2-1-3-5-18)22-14-19(17-31-22)16-30-21-8-6-20(7-9-21)26(28)29/h1-9,14,17H,10-13,15-16H2
InChIKeyACEUWZDVYMZHTC-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.19
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone

(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19497037) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19497037
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone
SMILESO=C(c1cc(COc2ccc([N+](=O)[O-])cc2)cs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H23N3O4S/c27-23(25-12-10-24(11-13-25)15-18-4-2-1-3-5-18)22-14-19(17-31-22)16-30-21-8-6-20(7-9-21)26(28)29/h1-9,14,17H,10-13,15-16H2
InChIKeyACEUWZDVYMZHTC-UHFFFAOYSA-N
XLogP4.19
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490824
(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471815
(4-benzylpiperazin-1-yl)-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491068
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19503403
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490964
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]methanone
CID 19502970
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493095
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19503399
[4-[(4-ethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19471516
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493022
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19325302

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone (CID 19497037) is (4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone is O=C(c1cc(COc2ccc([N+](=O)[O-])cc2)cs1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is ACEUWZDVYMZHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c27-23(25-12-10-24(11-13-25)15-18-4-2-1-3-5-18)22-14-19(17-31-22)16-30-21-8-6-20(7-9-21)26(28)29/h1-9,14,17H,10-13,15-16H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone?
(4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 437.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[(4-nitrophenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19497037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).