3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C25H26FN3O4S — CID 6234158

IUPAC3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(/C=C/c1ccc(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)/b13-10+
InChIKeyKLYJLUUKZUVKOO-JLHYYAGUSA-N
MW483.57 g/mol
LogP2.61
Rot. Bonds8

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

3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 6234158) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID6234158
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(/C=C/c1ccc(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)/b13-10+
InChIKeyKLYJLUUKZUVKOO-JLHYYAGUSA-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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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 6234158) is 3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is KLYJLUUKZUVKOO-JLHYYAGUSA-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)/b13-10+.
What are the key properties of 3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
3-phenylpropyl 2-[1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-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-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 6234158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).