2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C25H28BrN3O5S — CID 17343115

IUPAC2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1Br
InChIInChI=1S/C25H28BrN3O5S/c1-2-13-33-21-9-8-18(15-19(21)26)23(31)28-25(35)29-12-11-27-24(32)20(29)16-22(30)34-14-10-17-6-4-3-5-7-17/h3-9,15,20H,2,10-14,16H2,1H3,(H,27,32)(H,28,31,35)
InChIKeyBKGVCTMRDSJBMU-UHFFFAOYSA-N
MW562.49 g/mol
LogP3.23
Rot. Bonds9

About 2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17343115) has the molecular formula C25H28BrN3O5S and a molecular weight of 562.49 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17343115
Molecular FormulaC25H28BrN3O5S
Molecular Weight562.49 g/mol
Exact Mass561.09
IUPAC Name2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1Br
InChIInChI=1S/C25H28BrN3O5S/c1-2-13-33-21-9-8-18(15-19(21)26)23(31)28-25(35)29-12-11-27-24(32)20(29)16-22(30)34-14-10-17-6-4-3-5-7-17/h3-9,15,20H,2,10-14,16H2,1H3,(H,27,32)(H,28,31,35)
InChIKeyBKGVCTMRDSJBMU-UHFFFAOYSA-N
XLogP3.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956149
2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17074053
3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352300
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352288
2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957743
pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073605
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961
3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791820
dodecyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086563
pentyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073611

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17343115) is 2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCc2ccccc2)cc1Br.
What is the InChIKey of 2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is BKGVCTMRDSJBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O5S/c1-2-13-33-21-9-8-18(15-19(21)26)23(31)28-25(35)29-12-11-27-24(32)20(29)16-22(30)34-14-10-17-6-4-3-5-7-17/h3-9,15,20H,2,10-14,16H2,1H3,(H,27,32)(H,28,31,35).
What are the key properties of 2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 562.49 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17343115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).