2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde

C36H32N2O3S — CID 76587188

IUPAC2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde
SMILESO=Cc1ccccc1Oc1ccccc1-c1ccsc1C(=O)N1CCN(Cc2ccccc2)CC1Cc1ccccc1
InChIInChI=1S/C36H32N2O3S/c39-26-29-15-7-9-17-33(29)41-34-18-10-8-16-31(34)32-19-22-42-35(32)36(40)38-21-20-37(24-28-13-5-2-6-14-28)25-30(38)23-27-11-3-1-4-12-27/h1-19,22,26,30H,20-21,23-25H2
InChIKeyBXCNEDJIJWPWQO-UHFFFAOYSA-N
MW572.73 g/mol
LogP7.59
Rot. Bonds9

About 2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde

2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde (PubChem CID 76587188) has the molecular formula C36H32N2O3S and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde
PubChem CID76587188
Molecular FormulaC36H32N2O3S
Molecular Weight572.73 g/mol
Exact Mass572.21
IUPAC Name2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde
SMILESO=Cc1ccccc1Oc1ccccc1-c1ccsc1C(=O)N1CCN(Cc2ccccc2)CC1Cc1ccccc1
InChIInChI=1S/C36H32N2O3S/c39-26-29-15-7-9-17-33(29)41-34-18-10-8-16-31(34)32-19-22-42-35(32)36(40)38-21-20-37(24-28-13-5-2-6-14-28)25-30(38)23-27-11-3-1-4-12-27/h1-19,22,26,30H,20-21,23-25H2
InChIKeyBXCNEDJIJWPWQO-UHFFFAOYSA-N
XLogP7.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 11989770
2-(2-bromophenoxy)-1-(2,4-dibenzylpiperazin-1-yl)ethanone
CID 68669758
[(2S)-2,4-dibenzylpiperazin-1-yl]-(1H-indol-2-yl)methanone
CID 139757452
(3R)-3-benzyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine;[(2R)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-phenylmethanone
CID 160679268
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 59324852
tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 59324913
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
[2-[3-[(2R)-2,4-dibenzylpiperazine-1-carbonyl]-5-methyl-2-phenylpyrrol-1-yl]phenyl]methyl carbamate
CID 69266587

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde?
The IUPAC name of 2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde (CID 76587188) is 2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde?
The canonical SMILES for 2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde is O=Cc1ccccc1Oc1ccccc1-c1ccsc1C(=O)N1CCN(Cc2ccccc2)CC1Cc1ccccc1.
What is the InChIKey of 2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde?
The InChIKey is BXCNEDJIJWPWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O3S/c39-26-29-15-7-9-17-33(29)41-34-18-10-8-16-31(34)32-19-22-42-35(32)36(40)38-21-20-37(24-28-13-5-2-6-14-28)25-30(38)23-27-11-3-1-4-12-27/h1-19,22,26,30H,20-21,23-25H2.
What are the key properties of 2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde?
2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde has a molecular weight of 572.73 g/mol, XLogP of 7.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,4-dibenzylpiperazine-1-carbonyl)thiophen-3-yl]phenoxy]benzaldehyde is sourced from PubChem (CID 76587188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).