3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C23H24FN3O4S — CID 4933916

IUPAC3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1)OCCCc1ccccc1
InChIInChI=1S/C23H24FN3O4S/c24-18-10-8-17(9-11-18)21(29)26-23(32)27-13-12-25-22(30)19(27)15-20(28)31-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,25,30)(H,26,29,32)
InChIKeyFYSLXCLEZSNTOQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.21
Rot. Bonds7

About 3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4933916) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4933916
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1)OCCCc1ccccc1
InChIInChI=1S/C23H24FN3O4S/c24-18-10-8-17(9-11-18)21(29)26-23(32)27-13-12-25-22(30)19(27)15-20(28)31-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,25,30)(H,26,29,32)
InChIKeyFYSLXCLEZSNTOQ-UHFFFAOYSA-N
XLogP2.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4933916) is 3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is O=C(CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(F)cc1)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is FYSLXCLEZSNTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c24-18-10-8-17(9-11-18)21(29)26-23(32)27-13-12-25-22(30)19(27)15-20(28)31-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,25,30)(H,26,29,32).
What are the key properties of 3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 457.53 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[1-[(4-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4933916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).