2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C24H26BrN3O6S — CID 17074053

IUPAC2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C24H26BrN3O6S/c1-2-32-20-9-8-16(14-18(20)25)22(30)27-24(35)28-11-10-26-23(31)19(28)15-21(29)34-13-12-33-17-6-4-3-5-7-17/h3-9,14,19H,2,10-13,15H2,1H3,(H,26,31)(H,27,30,35)
InChIKeyNDLQYRDWRNYXPG-UHFFFAOYSA-N
MW564.46 g/mol
LogP2.68
Rot. Bonds9

About 2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17074053) has the molecular formula C24H26BrN3O6S and a molecular weight of 564.46 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17074053
Molecular FormulaC24H26BrN3O6S
Molecular Weight564.46 g/mol
Exact Mass563.07
IUPAC Name2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br
InChIInChI=1S/C24H26BrN3O6S/c1-2-32-20-9-8-16(14-18(20)25)22(30)27-24(35)28-11-10-26-23(31)19(28)15-21(29)34-13-12-33-17-6-4-3-5-7-17/h3-9,14,19H,2,10-13,15H2,1H3,(H,26,31)(H,27,30,35)
InChIKeyNDLQYRDWRNYXPG-UHFFFAOYSA-N
XLogP2.68
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073808
2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17343115
2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956149
2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957743
3-phenylpropyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352300
ethyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352277
methyl 2-[3-oxo-1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4953069
2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17356407
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352288
2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4960884
ethyl 2-[(2R)-1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2234591
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17074053) is 2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOc2ccccc2)cc1Br.
What is the InChIKey of 2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is NDLQYRDWRNYXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O6S/c1-2-32-20-9-8-16(14-18(20)25)22(30)27-24(35)28-11-10-26-23(31)19(28)15-21(29)34-13-12-33-17-6-4-3-5-7-17/h3-9,14,19H,2,10-13,15H2,1H3,(H,26,31)(H,27,30,35).
What are the key properties of 2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 564.46 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17074053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).