[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C18H29N3O5S — CID 9293164

IUPAC[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCC(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C18H29N3O5S/c1-2-3-4-7-15(22)20-18(27)21-9-8-19-17(24)14(21)11-16(23)26-12-13-6-5-10-25-13/h13-14H,2-12H2,1H3,(H,19,24)(H,20,22,27)/t13-,14+/m0/s1
InChIKeySAXUXVDKUMTALB-UONOGXRCSA-N
MW399.51 g/mol
LogP0.88
Rot. Bonds8

About [(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 9293164) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID9293164
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Name[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCC(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OC[C@@H]1CCCO1
InChIInChI=1S/C18H29N3O5S/c1-2-3-4-7-15(22)20-18(27)21-9-8-19-17(24)14(21)11-16(23)26-12-13-6-5-10-25-13/h13-14H,2-12H2,1H3,(H,19,24)(H,20,22,27)/t13-,14+/m0/s1
InChIKeySAXUXVDKUMTALB-UONOGXRCSA-N
XLogP0.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 50.88
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'}

Analyze [(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956135
cyclohexyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293213
cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293218
oxolan-2-ylmethyl 2-[1-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6234787
[(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426669
oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4941151
pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54786823
2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
tert-butyl (2R)-3-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methoxy]ethyl]piperazine-1-carboxylate
CID 7425635
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 9293164) is [(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCCCCC(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OC[C@@H]1CCCO1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is SAXUXVDKUMTALB-UONOGXRCSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-2-3-4-7-15(22)20-18(27)21-9-8-19-17(24)14(21)11-16(23)26-12-13-6-5-10-25-13/h13-14H,2-12H2,1H3,(H,19,24)(H,20,22,27)/t13-,14+/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 399.51 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 9293164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).