decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C27H40BrN3O6S — CID 17094191

IUPACdecyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cc(Br)ccc1OCCOC
InChIInChI=1S/C27H40BrN3O6S/c1-3-4-5-6-7-8-9-10-15-37-24(32)19-22-26(34)29-13-14-31(22)27(38)30-25(33)21-18-20(28)11-12-23(21)36-17-16-35-2/h11-12,18,22H,3-10,13-17,19H2,1-2H3,(H,29,34)(H,30,33,38)
InChIKeyQTIDGVUSZJSMSN-UHFFFAOYSA-N
MW614.60 g/mol
LogP4.36
Rot. Bonds16

About decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17094191) has the molecular formula C27H40BrN3O6S and a molecular weight of 614.60 g/mol. Its IUPAC name is decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17094191
Molecular FormulaC27H40BrN3O6S
Molecular Weight614.60 g/mol
Exact Mass613.18
IUPAC Namedecyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cc(Br)ccc1OCCOC
InChIInChI=1S/C27H40BrN3O6S/c1-3-4-5-6-7-8-9-10-15-37-24(32)19-22-26(34)29-13-14-31(22)27(38)30-25(33)21-18-20(28)11-12-23(21)36-17-16-35-2/h11-12,18,22H,3-10,13-17,19H2,1-2H3,(H,29,34)(H,30,33,38)
InChIKeyQTIDGVUSZJSMSN-UHFFFAOYSA-N
XLogP4.36
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.60
LogP ≤ 54.36
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'}

Analyze decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

decyl 2-[1-[(5-bromo-2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094605
dodecyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086573
butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356044
decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093976
2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942695
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-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959398
2-phenoxyethyl 2-[1-[[5-bromo-2-(2-phenylethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17046717
pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
2-methylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17045472

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17094191) is decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cc(Br)ccc1OCCOC.
What is the InChIKey of decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is QTIDGVUSZJSMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40BrN3O6S/c1-3-4-5-6-7-8-9-10-15-37-24(32)19-22-26(34)29-13-14-31(22)27(38)30-25(33)21-18-20(28)11-12-23(21)36-17-16-35-2/h11-12,18,22H,3-10,13-17,19H2,1-2H3,(H,29,34)(H,30,33,38).
What are the key properties of decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 614.60 g/mol, XLogP of 4.36, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17094191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).