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

C17H20N4O7S — CID 4959337

IUPAC2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O7S/c1-27-8-9-28-14(22)10-13-16(24)18-6-7-20(13)17(29)19-15(23)11-4-2-3-5-12(11)21(25)26/h2-5,13H,6-10H2,1H3,(H,18,24)(H,19,23,29)
InChIKeyPLAYPSHQOFYRFR-UHFFFAOYSA-N
MW424.44 g/mol
LogP-0.01
Rot. Bonds7

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

2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4959337) has the molecular formula C17H20N4O7S and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4959337
Molecular FormulaC17H20N4O7S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O7S/c1-27-8-9-28-14(22)10-13-16(24)18-6-7-20(13)17(29)19-15(23)11-4-2-3-5-12(11)21(25)26/h2-5,13H,6-10H2,1H3,(H,18,24)(H,19,23,29)
InChIKeyPLAYPSHQOFYRFR-UHFFFAOYSA-N
XLogP-0.01
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926837
propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 5030426
2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959366
2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959340
2-ethoxyethyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4960891
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-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959143
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-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4959337) is 2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is COCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is PLAYPSHQOFYRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O7S/c1-27-8-9-28-14(22)10-13-16(24)18-6-7-20(13)17(29)19-15(23)11-4-2-3-5-12(11)21(25)26/h2-5,13H,6-10H2,1H3,(H,18,24)(H,19,23,29).
What are the key properties of 2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 424.44 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4959337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).