oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C23H30BrN3O6S — CID 4956135

IUPACoxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC2CCCO2)cc1Br
InChIInChI=1S/C23H30BrN3O6S/c1-2-3-10-32-19-7-6-15(12-17(19)24)21(29)26-23(34)27-9-8-25-22(30)18(27)13-20(28)33-14-16-5-4-11-31-16/h6-7,12,16,18H,2-5,8-11,13-14H2,1H3,(H,25,30)(H,26,29,34)
InChIKeyLEYLHBRYNHEUIS-UHFFFAOYSA-N
MW556.48 g/mol
LogP2.56
Rot. Bonds9

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

oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4956135) has the molecular formula C23H30BrN3O6S and a molecular weight of 556.48 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4956135
Molecular FormulaC23H30BrN3O6S
Molecular Weight556.48 g/mol
Exact Mass555.10
IUPAC Nameoxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC2CCCO2)cc1Br
InChIInChI=1S/C23H30BrN3O6S/c1-2-3-10-32-19-7-6-15(12-17(19)24)21(29)26-23(34)27-9-8-25-22(30)18(27)13-20(28)33-14-16-5-4-11-31-16/h6-7,12,16,18H,2-5,8-11,13-14H2,1H3,(H,25,30)(H,26,29,34)
InChIKeyLEYLHBRYNHEUIS-UHFFFAOYSA-N
XLogP2.56
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 52.56
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'}

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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
2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956149
pentyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073605
oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4937580
[(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426669
dodecyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086563
pentyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073611
[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293164
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352288
2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17343115
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
2-phenoxyethyl 2-[1-[(3-bromo-4-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17074053

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4956135) is oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC2CCCO2)cc1Br.
What is the InChIKey of oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is LEYLHBRYNHEUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O6S/c1-2-3-10-32-19-7-6-15(12-17(19)24)21(29)26-23(34)27-9-8-25-22(30)18(27)13-20(28)33-14-16-5-4-11-31-16/h6-7,12,16,18H,2-5,8-11,13-14H2,1H3,(H,25,30)(H,26,29,34).
What are the key properties of oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 556.48 g/mol, XLogP of 2.56, 9 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-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4956135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).