[(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C19H22BrN3O5S — CID 42426669

IUPAC[(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1Br)OC[C@H]1CCCO1
InChIInChI=1S/C19H22BrN3O5S/c20-14-6-2-1-5-13(14)17(25)22-19(29)23-8-7-21-18(26)15(23)10-16(24)28-11-12-4-3-9-27-12/h1-2,5-6,12,15H,3-4,7-11H2,(H,21,26)(H,22,25,29)/t12-,15-/m1/s1
InChIKeyBRPRZYLVGDYYOD-IUODEOHRSA-N
MW484.37 g/mol
LogP1.38
Rot. Bonds5

About [(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

[(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 42426669) has the molecular formula C19H22BrN3O5S and a molecular weight of 484.37 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID42426669
Molecular FormulaC19H22BrN3O5S
Molecular Weight484.37 g/mol
Exact Mass483.05
IUPAC Name[(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1Br)OC[C@H]1CCCO1
InChIInChI=1S/C19H22BrN3O5S/c20-14-6-2-1-5-13(14)17(25)22-19(29)23-8-7-21-18(26)15(23)10-16(24)28-11-12-4-3-9-27-12/h1-2,5-6,12,15H,3-4,7-11H2,(H,21,26)(H,22,25,29)/t12-,15-/m1/s1
InChIKeyBRPRZYLVGDYYOD-IUODEOHRSA-N
XLogP1.38
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4941097
oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956135
oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4937580
oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17339742
oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4941151
oxolan-2-ylmethyl 2-[1-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6234787
2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959366
tert-butyl (2R)-3-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methoxy]ethyl]piperazine-1-carboxylate
CID 7425635
ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926862
2-phenylethyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950452
2-methoxyethyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791516
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 42426669) is [(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is O=C(C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1Br)OC[C@H]1CCCO1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is BRPRZYLVGDYYOD-IUODEOHRSA-N. The full InChI is InChI=1S/C19H22BrN3O5S/c20-14-6-2-1-5-13(14)17(25)22-19(29)23-8-7-21-18(26)15(23)10-16(24)28-11-12-4-3-9-27-12/h1-2,5-6,12,15H,3-4,7-11H2,(H,21,26)(H,22,25,29)/t12-,15-/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
[(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 484.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 42426669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).