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

C27H33N3O5S — CID 4942652

IUPACbenzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C27H33N3O5S/c1-2-3-4-10-17-34-23-14-9-8-13-21(23)25(32)29-27(36)30-16-15-28-26(33)22(30)18-24(31)35-19-20-11-6-5-7-12-20/h5-9,11-14,22H,2-4,10,15-19H2,1H3,(H,28,33)(H,29,32,36)
InChIKeyYAKSZPPIDYDLKU-UHFFFAOYSA-N
MW511.64 g/mol
LogP3.59
Rot. Bonds11

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

benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4942652) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4942652
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Namebenzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1
InChIInChI=1S/C27H33N3O5S/c1-2-3-4-10-17-34-23-14-9-8-13-21(23)25(32)29-27(36)30-16-15-28-26(33)22(30)18-24(31)35-19-20-11-6-5-7-12-20/h5-9,11-14,22H,2-4,10,15-19H2,1H3,(H,28,33)(H,29,32,36)
InChIKeyYAKSZPPIDYDLKU-UHFFFAOYSA-N
XLogP3.59
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942695
dodecyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086573
benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950964
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-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
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926862
2-methylpropyl 2-[3-oxo-1-[(2-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17045450

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4942652) is benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCOc1ccccc1C(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YAKSZPPIDYDLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-2-3-4-10-17-34-23-14-9-8-13-21(23)25(32)29-27(36)30-16-15-28-26(33)22(30)18-24(31)35-19-20-11-6-5-7-12-20/h5-9,11-14,22H,2-4,10,15-19H2,1H3,(H,28,33)(H,29,32,36).
What are the key properties of benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 511.64 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4942652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).