2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C20H26BrN3O5S — CID 17045472

IUPAC2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCC(C)C
InChIInChI=1S/C20H26BrN3O5S/c1-4-28-16-6-5-13(21)9-14(16)18(26)23-20(30)24-8-7-22-19(27)15(24)10-17(25)29-11-12(2)3/h5-6,9,12,15H,4,7-8,10-11H2,1-3H3,(H,22,27)(H,23,26,30)
InChIKeyYRYKLPAEZOXJHN-UHFFFAOYSA-N
MW500.42 g/mol
LogP2.25
Rot. Bonds7

About 2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17045472) has the molecular formula C20H26BrN3O5S and a molecular weight of 500.42 g/mol. Its IUPAC name is 2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17045472
Molecular FormulaC20H26BrN3O5S
Molecular Weight500.42 g/mol
Exact Mass499.08
IUPAC Name2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCC(C)C
InChIInChI=1S/C20H26BrN3O5S/c1-4-28-16-6-5-13(21)9-14(16)18(26)23-20(30)24-8-7-22-19(27)15(24)10-17(25)29-11-12(2)3/h5-6,9,12,15H,4,7-8,10-11H2,1-3H3,(H,22,27)(H,23,26,30)
InChIKeyYRYKLPAEZOXJHN-UHFFFAOYSA-N
XLogP2.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 52.25
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-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17045450
2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17351093
decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094191
ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926862
2-methylpropyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17045408
ethyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352277
decyl 2-[1-[(5-bromo-2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094605
2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140682
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352288
2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17046717
3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791640
2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17045472) is 2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCOc1ccc(Br)cc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YRYKLPAEZOXJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O5S/c1-4-28-16-6-5-13(21)9-14(16)18(26)23-20(30)24-8-7-22-19(27)15(24)10-17(25)29-11-12(2)3/h5-6,9,12,15H,4,7-8,10-11H2,1-3H3,(H,22,27)(H,23,26,30).
What are the key properties of 2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 500.42 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17045472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).