2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C28H35N3O6S — CID 4942695

IUPAC2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
InChIInChI=1S/C28H35N3O6S/c1-2-3-4-10-17-36-24-14-9-8-13-22(24)26(33)30-28(38)31-16-15-29-27(34)23(31)20-25(32)37-19-18-35-21-11-6-5-7-12-21/h5-9,11-14,23H,2-4,10,15-20H2,1H3,(H,29,34)(H,30,33,38)
InChIKeyKXBAEPUWHOWWQV-UHFFFAOYSA-N
MW541.67 g/mol
LogP3.47
Rot. Bonds13

About 2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4942695) has the molecular formula C28H35N3O6S and a molecular weight of 541.67 g/mol. Its IUPAC name is 2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4942695
Molecular FormulaC28H35N3O6S
Molecular Weight541.67 g/mol
Exact Mass541.22
IUPAC Name2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
InChIInChI=1S/C28H35N3O6S/c1-2-3-4-10-17-36-24-14-9-8-13-22(24)26(33)30-28(38)31-16-15-29-27(34)23(31)20-25(32)37-19-18-35-21-11-6-5-7-12-21/h5-9,11-14,23H,2-4,10,15-20H2,1H3,(H,29,34)(H,30,33,38)
InChIKeyKXBAEPUWHOWWQV-UHFFFAOYSA-N
XLogP3.47
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086573
benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942652
butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356044
decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094132
propyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355988
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675
2-phenylethyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356028
2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
2-phenylethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926961
2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959398
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4942695) is 2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is KXBAEPUWHOWWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O6S/c1-2-3-4-10-17-36-24-14-9-8-13-22(24)26(33)30-28(38)31-16-15-29-27(34)23(31)20-25(32)37-19-18-35-21-11-6-5-7-12-21/h5-9,11-14,23H,2-4,10,15-20H2,1H3,(H,29,34)(H,30,33,38).
What are the key properties of 2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 541.67 g/mol, XLogP of 3.47, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4942695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).