2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate

C30H33N3O3S — CID 4947436

IUPAC2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33N3O3S/c34-27(16-17-28(35)36-23-18-24-10-4-1-5-11-24)31-30(37)33-21-19-32(20-22-33)29(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,29H,16-23H2,(H,31,34,37)
InChIKeyJUCUACPRLQQRAG-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.36
Rot. Bonds9

About 2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate

2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate (PubChem CID 4947436) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate
PubChem CID4947436
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCc1ccccc1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H33N3O3S/c34-27(16-17-28(35)36-23-18-24-10-4-1-5-11-24)31-30(37)33-21-19-32(20-22-33)29(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,29H,16-23H2,(H,31,34,37)
InChIKeyJUCUACPRLQQRAG-UHFFFAOYSA-N
XLogP4.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-methylpropanamide
CID 4945739
2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 42426992
N-(4-benzhydrylpiperazine-1-carbothioyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782421
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(furan-2-yl)prop-2-enamide
CID 4945698
4-benzhydryl-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 46100871
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6234997
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
N-(4-benzhydrylpiperazine-1-carbothioyl)-3-methylbenzamide
CID 4945664
2-phenylethyl 4-oxo-4-[[3-(3-phenylpropoxy)phenyl]carbamothioylamino]butanoate
CID 17133389
(E)-N-(4-benzhydrylpiperazine-1-carbothioyl)-3-(4-chlorophenyl)prop-2-enamide
CID 17195753
2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
CID 4947100

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate (CID 4947436) is 2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate is O=C(CCC(=O)OCCc1ccccc1)NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate?
The InChIKey is JUCUACPRLQQRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c34-27(16-17-28(35)36-23-18-24-10-4-1-5-11-24)31-30(37)33-21-19-32(20-22-33)29(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,29H,16-23H2,(H,31,34,37).
What are the key properties of 2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate?
2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate has a molecular weight of 515.68 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4-oxobutanoate is sourced from PubChem (CID 4947436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).