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

C30H30BrN3O6S — CID 17046717

IUPAC2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C30H30BrN3O6S/c31-22-11-12-26(39-16-13-21-7-3-1-4-8-21)24(19-22)28(36)33-30(41)34-15-14-32-29(37)25(34)20-27(35)40-18-17-38-23-9-5-2-6-10-23/h1-12,19,25H,13-18,20H2,(H,32,37)(H,33,36,41)
InChIKeyPFPRBIHSJUMJAA-UHFFFAOYSA-N
MW640.56 g/mol
LogP3.90
Rot. Bonds11

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

2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17046717) has the molecular formula C30H30BrN3O6S and a molecular weight of 640.56 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17046717
Molecular FormulaC30H30BrN3O6S
Molecular Weight640.56 g/mol
Exact Mass639.10
IUPAC Name2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C30H30BrN3O6S/c31-22-11-12-26(39-16-13-21-7-3-1-4-8-21)24(19-22)28(36)33-30(41)34-15-14-32-29(37)25(34)20-27(35)40-18-17-38-23-9-5-2-6-10-23/h1-12,19,25H,13-18,20H2,(H,32,37)(H,33,36,41)
InChIKeyPFPRBIHSJUMJAA-UHFFFAOYSA-N
XLogP3.90
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.56
LogP ≤ 53.90
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-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

2-phenoxyethyl 2-[1-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17351093
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961
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
2-phenylethyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950452
3-phenylpropyl 2-[1-[5-bromo-2-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17357291
3-phenylpropyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54792276
3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791820
2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17343115
2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957743

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17046717) is 2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is O=C(CC1C(=O)NCCN1C(=S)NC(=O)c1cc(Br)ccc1OCCc1ccccc1)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is PFPRBIHSJUMJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O6S/c31-22-11-12-26(39-16-13-21-7-3-1-4-8-21)24(19-22)28(36)33-30(41)34-15-14-32-29(37)25(34)20-27(35)40-18-17-38-23-9-5-2-6-10-23/h1-12,19,25H,13-18,20H2,(H,32,37)(H,33,36,41).
What are the key properties of 2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 640.56 g/mol, XLogP of 3.90, 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-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17046717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).