methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate

C27H25BrN4O4S — CID 17091869

IUPACmethyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C27H25BrN4O4S/c1-36-26(35)19-11-12-23(31-13-15-32(16-14-31)25(34)18-7-3-2-4-8-18)22(17-19)29-27(37)30-24(33)20-9-5-6-10-21(20)28/h2-12,17H,13-16H2,1H3,(H2,29,30,33,37)
InChIKeyAYTTXHYFGLLMJG-UHFFFAOYSA-N
MW581.49 g/mol
LogP4.32
Rot. Bonds5

About methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate

methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate (PubChem CID 17091869) has the molecular formula C27H25BrN4O4S and a molecular weight of 581.49 g/mol. Its IUPAC name is methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate
PubChem CID17091869
Molecular FormulaC27H25BrN4O4S
Molecular Weight581.49 g/mol
Exact Mass580.08
IUPAC Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccccc2Br)c1
InChIInChI=1S/C27H25BrN4O4S/c1-36-26(35)19-11-12-23(31-13-15-32(16-14-31)25(34)18-7-3-2-4-8-18)22(17-19)29-27(37)30-24(33)20-9-5-6-10-21(20)28/h2-12,17H,13-16H2,1H3,(H2,29,30,33,37)
InChIKeyAYTTXHYFGLLMJG-UHFFFAOYSA-N
XLogP4.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
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
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 17091850
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate
CID 43913451
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
CID 17092159
methyl 3-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate
CID 17099087
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444
2-bromo-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4943808

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate (CID 17091869) is methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccccc2Br)c1.
What is the InChIKey of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate?
The InChIKey is AYTTXHYFGLLMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN4O4S/c1-36-26(35)19-11-12-23(31-13-15-32(16-14-31)25(34)18-7-3-2-4-8-18)22(17-19)29-27(37)30-24(33)20-9-5-6-10-21(20)28/h2-12,17H,13-16H2,1H3,(H2,29,30,33,37).
What are the key properties of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate?
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate has a molecular weight of 581.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2-bromobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17091869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).