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

C18H23N3O5S — CID 4959366

IUPAC2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1C
InChIInChI=1S/C18H23N3O5S/c1-12-5-3-4-6-13(12)16(23)20-18(27)21-8-7-19-17(24)14(21)11-15(22)26-10-9-25-2/h3-6,14H,7-11H2,1-2H3,(H,19,24)(H,20,23,27)
InChIKeyZNISMLZFMZMNRB-UHFFFAOYSA-N
MW393.47 g/mol
LogP0.39
Rot. Bonds6

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

2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4959366) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4959366
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1C
InChIInChI=1S/C18H23N3O5S/c1-12-5-3-4-6-13(12)16(23)20-18(27)21-8-7-19-17(24)14(21)11-15(22)26-10-9-25-2/h3-6,14H,7-11H2,1-2H3,(H,19,24)(H,20,23,27)
InChIKeyZNISMLZFMZMNRB-UHFFFAOYSA-N
XLogP0.39
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.39
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-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959340
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
ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926862
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
decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094132

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4959366) is 2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is COCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1C.
What is the InChIKey of 2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is ZNISMLZFMZMNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-12-5-3-4-6-13(12)16(23)20-18(27)21-8-7-19-17(24)14(21)11-15(22)26-10-9-25-2/h3-6,14H,7-11H2,1-2H3,(H,19,24)(H,20,23,27).
What are the key properties of 2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 393.47 g/mol, XLogP of 0.39, 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-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4959366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).