2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C27H32BrN3O6S — CID 17351093

IUPAC2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
InChIInChI=1S/C27H32BrN3O6S/c1-18(2)10-13-36-23-9-8-19(28)16-21(23)25(33)30-27(38)31-12-11-29-26(34)22(31)17-24(32)37-15-14-35-20-6-4-3-5-7-20/h3-9,16,18,22H,10-15,17H2,1-2H3,(H,29,34)(H,30,33,38)
InChIKeyQMFYNMPWEHODCA-UHFFFAOYSA-N
MW606.54 g/mol
LogP3.70
Rot. Bonds11

About 2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17351093) has the molecular formula C27H32BrN3O6S and a molecular weight of 606.54 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17351093
Molecular FormulaC27H32BrN3O6S
Molecular Weight606.54 g/mol
Exact Mass605.12
IUPAC Name2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
InChIInChI=1S/C27H32BrN3O6S/c1-18(2)10-13-36-23-9-8-19(28)16-21(23)25(33)30-27(38)31-12-11-29-26(34)22(31)17-24(32)37-15-14-35-20-6-4-3-5-7-20/h3-9,16,18,22H,10-15,17H2,1-2H3,(H,29,34)(H,30,33,38)
InChIKeyQMFYNMPWEHODCA-UHFFFAOYSA-N
XLogP3.70
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.54
LogP ≤ 53.70
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'}

Analyze 2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17046717
2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17045472
2-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396
2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4933397
2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942695
decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094191
3-methylbutyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791640
2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17074053
2-phenoxyethyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17343427
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
3-methylbutyl 2-[3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17079951
2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17045450

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17351093) is 2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is QMFYNMPWEHODCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O6S/c1-18(2)10-13-36-23-9-8-19(28)16-21(23)25(33)30-27(38)31-12-11-29-26(34)22(31)17-24(32)37-15-14-35-20-6-4-3-5-7-20/h3-9,16,18,22H,10-15,17H2,1-2H3,(H,29,34)(H,30,33,38).
What are the key properties of 2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 606.54 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17351093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).