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

C17H20ClN3O5S — CID 4959340

IUPAC2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1Cl
InChIInChI=1S/C17H20ClN3O5S/c1-25-8-9-26-14(22)10-13-16(24)19-6-7-21(13)17(27)20-15(23)11-4-2-3-5-12(11)18/h2-5,13H,6-10H2,1H3,(H,19,24)(H,20,23,27)
InChIKeyWPDXWEHAIZXTGY-UHFFFAOYSA-N
MW413.88 g/mol
LogP0.73
Rot. Bonds6

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

2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4959340) has the molecular formula C17H20ClN3O5S and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4959340
Molecular FormulaC17H20ClN3O5S
Molecular Weight413.88 g/mol
Exact Mass413.08
IUPAC Name2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1Cl
InChIInChI=1S/C17H20ClN3O5S/c1-25-8-9-26-14(22)10-13-16(24)19-6-7-21(13)17(27)20-15(23)11-4-2-3-5-12(11)18/h2-5,13H,6-10H2,1H3,(H,19,24)(H,20,23,27)
InChIKeyWPDXWEHAIZXTGY-UHFFFAOYSA-N
XLogP0.73
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 50.73
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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Related Compounds

2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959366
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959337
2-ethoxyethyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4960891
propyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355988
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791516
butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356044
3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933920
butyl 2-[1-[(2,4-dichlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959208
dodecyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086573
2-phenylethyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950452

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4959340) is 2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is COCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WPDXWEHAIZXTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O5S/c1-25-8-9-26-14(22)10-13-16(24)19-6-7-21(13)17(27)20-15(23)11-4-2-3-5-12(11)18/h2-5,13H,6-10H2,1H3,(H,19,24)(H,20,23,27).
What are the key properties of 2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 413.88 g/mol, XLogP of 0.73, 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-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4959340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).