decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C31H41N3O4S — CID 17094107

IUPACdecyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H41N3O4S/c1-2-3-4-5-6-7-8-15-22-38-27(35)23-26-29(36)32-20-21-34(26)31(39)33-30(37)28(24-16-11-9-12-17-24)25-18-13-10-14-19-25/h9-14,16-19,26,28H,2-8,15,20-23H2,1H3,(H,32,36)(H,33,37,39)
InChIKeyVXGVSXRAXLZOTA-UHFFFAOYSA-N
MW551.75 g/mol
LogP5.09
Rot. Bonds14

About decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17094107) has the molecular formula C31H41N3O4S and a molecular weight of 551.75 g/mol. Its IUPAC name is decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17094107
Molecular FormulaC31H41N3O4S
Molecular Weight551.75 g/mol
Exact Mass551.28
IUPAC Namedecyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H41N3O4S/c1-2-3-4-5-6-7-8-15-22-38-27(35)23-26-29(36)32-20-21-34(26)31(39)33-30(37)28(24-16-11-9-12-17-24)25-18-13-10-14-19-25/h9-14,16-19,26,28H,2-8,15,20-23H2,1H3,(H,32,36)(H,33,37,39)
InChIKeyVXGVSXRAXLZOTA-UHFFFAOYSA-N
XLogP5.09
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 55.09
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

dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947662
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094132
decyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 17094105
decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17094107) is decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is VXGVSXRAXLZOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4S/c1-2-3-4-5-6-7-8-15-22-38-27(35)23-26-29(36)32-20-21-34(26)31(39)33-30(37)28(24-16-11-9-12-17-24)25-18-13-10-14-19-25/h9-14,16-19,26,28H,2-8,15,20-23H2,1H3,(H,32,36)(H,33,37,39).
What are the key properties of decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 551.75 g/mol, XLogP of 5.09, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17094107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).