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

C29H29N3O4S — CID 4947662

IUPAC2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1)OCCc1ccccc1
InChIInChI=1S/C29H29N3O4S/c33-25(36-19-16-21-10-4-1-5-11-21)20-24-27(34)30-17-18-32(24)29(37)31-28(35)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24,26H,16-20H2,(H,30,34)(H,31,35,37)
InChIKeyLTCKOQAIJSLUHU-UHFFFAOYSA-N
MW515.64 g/mol
LogP3.20
Rot. Bonds8

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

2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4947662) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4947662
Molecular FormulaC29H29N3O4S
Molecular Weight515.64 g/mol
Exact Mass515.19
IUPAC Name2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1)OCCc1ccccc1
InChIInChI=1S/C29H29N3O4S/c33-25(36-19-16-21-10-4-1-5-11-21)20-24-27(34)30-17-18-32(24)29(37)31-28(35)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24,26H,16-20H2,(H,30,34)(H,31,35,37)
InChIKeyLTCKOQAIJSLUHU-UHFFFAOYSA-N
XLogP3.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094107
2-phenylethyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4947676
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
2-phenylethyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950452
2-phenylethyl 2-[1-(adamantane-1-carbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 54787821
2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 42426992
ethyl 4-oxo-4-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]butanoate
CID 42427005
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
ethyl (E)-4-oxo-4-[[3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]but-2-enoate
CID 6235086
2-phenylethyl 2-[(2R)-1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426988
2-phenylethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947708
2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4947662) is 2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is O=C(CC1C(=O)NCCN1C(=S)NC(=O)C(c1ccccc1)c1ccccc1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is LTCKOQAIJSLUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c33-25(36-19-16-21-10-4-1-5-11-21)20-24-27(34)30-17-18-32(24)29(37)31-28(35)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24,26H,16-20H2,(H,30,34)(H,31,35,37).
What are the key properties of 2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 515.64 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4947662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).