benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C28H35N3O5S — CID 4950964

IUPACbenzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H35N3O5S/c1-2-3-4-5-9-18-35-23-14-12-22(13-15-23)26(33)30-28(37)31-17-16-29-27(34)24(31)19-25(32)36-20-21-10-7-6-8-11-21/h6-8,10-15,24H,2-5,9,16-20H2,1H3,(H,29,34)(H,30,33,37)
InChIKeyILKJYOOCYPXYMT-UHFFFAOYSA-N
MW525.67 g/mol
LogP3.98
Rot. Bonds12

About benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4950964) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4950964
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Namebenzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C28H35N3O5S/c1-2-3-4-5-9-18-35-23-14-12-22(13-15-23)26(33)30-28(37)31-17-16-29-27(34)24(31)19-25(32)36-20-21-10-7-6-8-11-21/h6-8,10-15,24H,2-5,9,16-20H2,1H3,(H,29,34)(H,30,33,37)
InChIKeyILKJYOOCYPXYMT-UHFFFAOYSA-N
XLogP3.98
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 53.98
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

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
2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959398
2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4959386
benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942652
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086538
cyclohexyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4934173
cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4935904
propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 8757290

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4950964) is benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is ILKJYOOCYPXYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-2-3-4-5-9-18-35-23-14-12-22(13-15-23)26(33)30-28(37)31-17-16-29-27(34)24(31)19-25(32)36-20-21-10-7-6-8-11-21/h6-8,10-15,24H,2-5,9,16-20H2,1H3,(H,29,34)(H,30,33,37).
What are the key properties of benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 525.67 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4950964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).