2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

C20H27N3O6S — CID 17142764

IUPAC2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C20H27N3O6S/c1-13(2)29-15-6-4-5-14(11-15)18(25)22-20(30)23-8-7-21-19(26)16(23)12-17(24)28-10-9-27-3/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,21,26)(H,22,25,30)
InChIKeyFBXHYTIXCXZCGQ-UHFFFAOYSA-N
MW437.52 g/mol
LogP0.87
Rot. Bonds8

About 2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (PubChem CID 17142764) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
PubChem CID17142764
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC Name2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCOCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C20H27N3O6S/c1-13(2)29-15-6-4-5-14(11-15)18(25)22-20(30)23-8-7-21-19(26)16(23)12-17(24)28-10-9-27-3/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,21,26)(H,22,25,30)
InChIKeyFBXHYTIXCXZCGQ-UHFFFAOYSA-N
XLogP0.87
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 50.87
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-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate with MolForge

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Related Compounds

pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17142769
2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140682
2-methylpropyl 2-[1-[(3-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17150137
ethyl 2-[1-[(3-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957091
2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957743
decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140694
2-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396
2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791516
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-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4959386
3-methylbutyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17079973

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (CID 17142764) is 2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is COCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OC(C)C)c1.
What is the InChIKey of 2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is FBXHYTIXCXZCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-13(2)29-15-6-4-5-14(11-15)18(25)22-20(30)23-8-7-21-19(26)16(23)12-17(24)28-10-9-27-3/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,21,26)(H,22,25,30).
What are the key properties of 2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 437.52 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 17142764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).