methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate

C30H26BrN3O5 — CID 17092159

IUPACmethyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C30H26BrN3O5/c1-38-30(37)22-9-12-25(33-15-17-34(18-16-33)29(36)21-5-3-2-4-6-21)24(19-22)32-28(35)27-14-13-26(39-27)20-7-10-23(31)11-8-20/h2-14,19H,15-18H2,1H3,(H,32,35)
InChIKeyMNWNQYCIKJLMJX-UHFFFAOYSA-N
MW588.46 g/mol
LogP5.71
Rot. Bonds6

About methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate

methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate (PubChem CID 17092159) has the molecular formula C30H26BrN3O5 and a molecular weight of 588.46 g/mol. Its IUPAC name is methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
PubChem CID17092159
Molecular FormulaC30H26BrN3O5
Molecular Weight588.46 g/mol
Exact Mass587.11
IUPAC Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1
InChIInChI=1S/C30H26BrN3O5/c1-38-30(37)22-9-12-25(33-15-17-34(18-16-33)29(36)21-5-3-2-4-6-21)24(19-22)32-28(35)27-14-13-26(39-27)20-7-10-23(31)11-8-20/h2-14,19H,15-18H2,1H3,(H,32,35)
InChIKeyMNWNQYCIKJLMJX-UHFFFAOYSA-N
XLogP5.71
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate
CID 17092162
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17091506
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17319178
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 17091869
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 17091850
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17117874
5-(4-bromophenyl)-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17050290
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
N-[2-(4-benzoylpiperazin-1-yl)phenyl]-5-bromofuran-2-carboxamide
CID 1288270
5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335416
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate (CID 17092159) is methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1.
What is the InChIKey of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate?
The InChIKey is MNWNQYCIKJLMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN3O5/c1-38-30(37)22-9-12-25(33-15-17-34(18-16-33)29(36)21-5-3-2-4-6-21)24(19-22)32-28(35)27-14-13-26(39-27)20-7-10-23(31)11-8-20/h2-14,19H,15-18H2,1H3,(H,32,35).
What are the key properties of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate?
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate has a molecular weight of 588.46 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate is sourced from PubChem (CID 17092159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).