butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

C17H29N3O4S — CID 9319574

IUPACbutyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCC(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCCC
InChIInChI=1S/C17H29N3O4S/c1-3-5-7-8-14(21)19-17(25)20-10-9-18-16(23)13(20)12-15(22)24-11-6-4-2/h13H,3-12H2,1-2H3,(H,18,23)(H,19,21,25)/t13-/m1/s1
InChIKeyNKFKVCSPTVEPJC-CYBMUJFWSA-N
MW371.50 g/mol
LogP1.50
Rot. Bonds9

About butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate

butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 9319574) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
PubChem CID9319574
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Namebutyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCC(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCCC
InChIInChI=1S/C17H29N3O4S/c1-3-5-7-8-14(21)19-17(25)20-10-9-18-16(23)13(20)12-15(22)24-11-6-4-2/h13H,3-12H2,1-2H3,(H,18,23)(H,19,21,25)/t13-/m1/s1
InChIKeyNKFKVCSPTVEPJC-CYBMUJFWSA-N
XLogP1.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.50
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

butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
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-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
pentyl 2-[1-[(2-cyclopentylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54786823
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
cyclohexyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293213
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293218
[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293164
butyl 2-[1-[4-(2,4-dichlorophenoxy)butanoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959227

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate (CID 9319574) is butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is CCCCCC(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)OCCCC.
What is the InChIKey of butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is NKFKVCSPTVEPJC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-3-5-7-8-14(21)19-17(25)20-10-9-18-16(23)13(20)12-15(22)24-11-6-4-2/h13H,3-12H2,1-2H3,(H,18,23)(H,19,21,25)/t13-/m1/s1.
What are the key properties of butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate?
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 371.50 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 9319574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).