2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C17H20BrN3O5S — CID 54791516

IUPAC2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O5S/c1-25-8-9-26-14(22)10-13-16(24)19-6-7-21(13)17(27)20-15(23)11-2-4-12(18)5-3-11/h2-5,13H,6-10H2,1H3,(H,19,24)(H,20,23,27)
InChIKeyMKXQORILTSXEDH-UHFFFAOYSA-N
MW458.33 g/mol
LogP0.84
Rot. Bonds6

About 2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54791516) has the molecular formula C17H20BrN3O5S and a molecular weight of 458.33 g/mol. Its IUPAC name is 2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54791516
Molecular FormulaC17H20BrN3O5S
Molecular Weight458.33 g/mol
Exact Mass457.03
IUPAC Name2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN3O5S/c1-25-8-9-26-14(22)10-13-16(24)19-6-7-21(13)17(27)20-15(23)11-2-4-12(18)5-3-11/h2-5,13H,6-10H2,1H3,(H,19,24)(H,20,23,27)
InChIKeyMKXQORILTSXEDH-UHFFFAOYSA-N
XLogP0.84
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 54791516) is 2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is COCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is MKXQORILTSXEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O5S/c1-25-8-9-26-14(22)10-13-16(24)19-6-7-21(13)17(27)20-15(23)11-2-4-12(18)5-3-11/h2-5,13H,6-10H2,1H3,(H,19,24)(H,20,23,27).
What are the key properties of 2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 458.33 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54791516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).