dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate

C27H41N3O4S — CID 17086499

IUPACdodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C27H41N3O4S/c1-2-3-4-5-6-7-8-9-10-14-19-34-25(32)21-23-26(33)28-17-18-30(23)27(35)29-24(31)20-22-15-12-11-13-16-22/h11-13,15-16,23H,2-10,14,17-21H2,1H3,(H,28,33)(H,29,31,35)
InChIKeyMIBSDELGJFIFON-UHFFFAOYSA-N
MW503.71 g/mol
LogP4.28
Rot. Bonds15

About dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate

dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate (PubChem CID 17086499) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
PubChem CID17086499
Molecular FormulaC27H41N3O4S
Molecular Weight503.71 g/mol
Exact Mass503.28
IUPAC Namedodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C27H41N3O4S/c1-2-3-4-5-6-7-8-9-10-14-19-34-25(32)21-23-26(33)28-17-18-30(23)27(35)29-24(31)20-22-15-12-11-13-16-22/h11-13,15-16,23H,2-10,14,17-21H2,1H3,(H,28,33)(H,29,31,35)
InChIKeyMIBSDELGJFIFON-UHFFFAOYSA-N
XLogP4.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 54.28
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-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094107
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923389
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate (CID 17086499) is dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)Cc1ccccc1.
What is the InChIKey of dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is MIBSDELGJFIFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-2-3-4-5-6-7-8-9-10-14-19-34-25(32)21-23-26(33)28-17-18-30(23)27(35)29-24(31)20-22-15-12-11-13-16-22/h11-13,15-16,23H,2-10,14,17-21H2,1H3,(H,28,33)(H,29,31,35).
What are the key properties of dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate?
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 503.71 g/mol, XLogP of 4.28, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 17086499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).