cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C19H31N3O4S — CID 9293218

IUPACcyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCC(=O)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OC1CCCCC1
InChIInChI=1S/C19H31N3O4S/c1-2-3-5-10-16(23)21-19(27)22-12-11-20-18(25)15(22)13-17(24)26-14-8-6-4-7-9-14/h14-15H,2-13H2,1H3,(H,20,25)(H,21,23,27)/t15-/m0/s1
InChIKeyDPASDBWJBLDSFU-HNNXBMFYSA-N
MW397.54 g/mol
LogP2.03
Rot. Bonds7

About cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 9293218) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID9293218
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Namecyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCC(=O)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OC1CCCCC1
InChIInChI=1S/C19H31N3O4S/c1-2-3-5-10-16(23)21-19(27)22-12-11-20-18(25)15(22)13-17(24)26-14-8-6-4-7-9-14/h14-15H,2-13H2,1H3,(H,20,25)(H,21,23,27)/t15-/m0/s1
InChIKeyDPASDBWJBLDSFU-HNNXBMFYSA-N
XLogP2.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

cyclohexyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293213
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
cyclohexyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4934173
cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4935904
[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293164
2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54786823
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 9293218) is cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCCCCC(=O)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is DPASDBWJBLDSFU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-2-3-5-10-16(23)21-19(27)22-12-11-20-18(25)15(22)13-17(24)26-14-8-6-4-7-9-14/h14-15H,2-13H2,1H3,(H,20,25)(H,21,23,27)/t15-/m0/s1.
What are the key properties of cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 397.54 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 9293218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).