2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate

C30H31N3O5S — CID 4956980

IUPAC2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1)OCCc1ccccc1
InChIInChI=1S/C30H31N3O5S/c34-27(38-20-16-23-9-5-2-6-10-23)21-26-29(36)31-17-18-33(26)30(39)32-28(35)24-11-13-25(14-12-24)37-19-15-22-7-3-1-4-8-22/h1-14,26H,15-21H2,(H,31,36)(H,32,35,39)
InChIKeySOWKTKRKIXHMJQ-UHFFFAOYSA-N
MW545.66 g/mol
LogP3.30
Rot. Bonds10

About 2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate

2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate (PubChem CID 4956980) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
PubChem CID4956980
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC Name2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1)OCCc1ccccc1
InChIInChI=1S/C30H31N3O5S/c34-27(38-20-16-23-9-5-2-6-10-23)21-26-29(36)31-17-18-33(26)30(39)32-28(35)24-11-13-25(14-12-24)37-19-15-22-7-3-1-4-8-22/h1-14,26H,15-21H2,(H,31,36)(H,32,35,39)
InChIKeySOWKTKRKIXHMJQ-UHFFFAOYSA-N
XLogP3.30
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate with MolForge

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Related Compounds

3-phenylpropyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54792276
methyl 2-[3-oxo-1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4953069
2-phenylethyl 2-[1-[(3-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957743
benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950964
2-phenylethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956149
propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 8757290
2-phenylethyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950452
2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17343115
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4959386
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
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-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate (CID 4956980) is 2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate is O=C(CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is SOWKTKRKIXHMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c34-27(38-20-16-23-9-5-2-6-10-23)21-26-29(36)31-17-18-33(26)30(39)32-28(35)24-11-13-25(14-12-24)37-19-15-22-7-3-1-4-8-22/h1-14,26H,15-21H2,(H,31,36)(H,32,35,39).
What are the key properties of 2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate?
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 545.66 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 4956980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).