3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

C25H26FN3O4S — CID 4933911

IUPAC3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1
InChIInChI=1S/C25H26FN3O4S/c26-20-11-8-19(9-12-20)10-13-22(30)28-25(34)29-15-14-27-24(32)21(29)17-23(31)33-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-13,21H,4,7,14-17H2,(H,27,32)(H,28,30,34)
InChIKeyKLYJLUUKZUVKOO-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.61
Rot. Bonds8

About 3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate

3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4933911) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4933911
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(C=Cc1ccc(F)cc1)NC(=S)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1
InChIInChI=1S/C25H26FN3O4S/c26-20-11-8-19(9-12-20)10-13-22(30)28-25(34)29-15-14-27-24(32)21(29)17-23(31)33-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-13,21H,4,7,14-17H2,(H,27,32)(H,28,30,34)
InChIKeyKLYJLUUKZUVKOO-UHFFFAOYSA-N
XLogP2.61
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methyl (3-oxo-1-{[(3-phenylpropanoyl)amino]carbonothioyl}-2-piperazinyl)acetate
CID 2979929
Isopropyl (1-{[(4-fluorobenzoyl)amino]carbonothioyl}-3-oxo-2-piperazinyl)acetate
CID 2986628
Isopropyl (3-oxo-1-{[(3-phenylpropanoyl)amino]carbonothioyl}-2-piperazinyl)acetate
CID 2985216
Propyl (1-{[(4-fluorophenyl)carbonyl]carbamothioyl}-3-oxopiperazin-2-yl)acetate
CID 4779027
Ethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926887
Ethyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926890
Methyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927034
Benzyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927867
Benzyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927872
Propyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4929621
3-Phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933916
Oxolan-2-ylmethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4941144

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4933911) is 3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is O=C(C=Cc1ccc(F)cc1)NC(=S)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is KLYJLUUKZUVKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c26-20-11-8-19(9-12-20)10-13-22(30)28-25(34)29-15-14-27-24(32)21(29)17-23(31)33-16-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-13,21H,4,7,14-17H2,(H,27,32)(H,28,30,34).
What are the key properties of 3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate?
3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 483.57 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4933911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).