oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C23H31N3O6S — CID 4937580

IUPACoxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC2CCCO2)cc1
InChIInChI=1S/C23H31N3O6S/c1-15(2)13-31-17-7-5-16(6-8-17)21(28)25-23(33)26-10-9-24-22(29)19(26)12-20(27)32-14-18-4-3-11-30-18/h5-8,15,18-19H,3-4,9-14H2,1-2H3,(H,24,29)(H,25,28,33)
InChIKeyMZIUEEJBZYRPEB-UHFFFAOYSA-N
MW477.58 g/mol
LogP1.65
Rot. Bonds8

About oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4937580) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4937580
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Nameoxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC2CCCO2)cc1
InChIInChI=1S/C23H31N3O6S/c1-15(2)13-31-17-7-5-16(6-8-17)21(28)25-23(33)26-10-9-24-22(29)19(26)12-20(27)32-14-18-4-3-11-30-18/h5-8,15,18-19H,3-4,9-14H2,1-2H3,(H,24,29)(H,25,28,33)
InChIKeyMZIUEEJBZYRPEB-UHFFFAOYSA-N
XLogP1.65
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17339742
dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086538
oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956135
[(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426669
2-methoxyethyl 2-[1-[[4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959396
2-methylpropyl 2-[1-[(4-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17141646
2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140682
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
oxolan-2-ylmethyl 2-[1-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6234787
[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293164
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4937580) is oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CC(C)COc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC2CCCO2)cc1.
What is the InChIKey of oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is MZIUEEJBZYRPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-15(2)13-31-17-7-5-16(6-8-17)21(28)25-23(33)26-10-9-24-22(29)19(26)12-20(27)32-14-18-4-3-11-30-18/h5-8,15,18-19H,3-4,9-14H2,1-2H3,(H,24,29)(H,25,28,33).
What are the key properties of oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 477.58 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4937580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).