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

C27H25ClN4O4S — CID 17091871

IUPACmethyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H25ClN4O4S/c1-36-26(35)20-10-11-23(31-12-14-32(15-13-31)25(34)18-6-3-2-4-7-18)22(17-20)29-27(37)30-24(33)19-8-5-9-21(28)16-19/h2-11,16-17H,12-15H2,1H3,(H2,29,30,33,37)
InChIKeyZEANPUNHUCTRTR-UHFFFAOYSA-N
MW537.04 g/mol
LogP4.22
Rot. Bonds5

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

methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate (PubChem CID 17091871) has the molecular formula C27H25ClN4O4S and a molecular weight of 537.04 g/mol. Its IUPAC name is methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
PubChem CID17091871
Molecular FormulaC27H25ClN4O4S
Molecular Weight537.04 g/mol
Exact Mass536.13
IUPAC Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C27H25ClN4O4S/c1-36-26(35)20-10-11-23(31-12-14-32(15-13-31)25(34)18-6-3-2-4-7-18)22(17-20)29-27(37)30-24(33)19-8-5-9-21(28)16-19/h2-11,16-17H,12-15H2,1H3,(H2,29,30,33,37)
InChIKeyZEANPUNHUCTRTR-UHFFFAOYSA-N
XLogP4.22
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.04
LogP ≤ 54.22
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-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 17091869
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
ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate
CID 43913451
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-3-chlorobenzamide
CID 17091928
methyl 4-(4-methylpiperazin-1-yl)-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17098889
3-chloro-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17317446
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17317457
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 3758937
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17317461
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate (CID 17091871) is methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate?
The InChIKey is ZEANPUNHUCTRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4S/c1-36-26(35)20-10-11-23(31-12-14-32(15-13-31)25(34)18-6-3-2-4-7-18)22(17-20)29-27(37)30-24(33)19-8-5-9-21(28)16-19/h2-11,16-17H,12-15H2,1H3,(H2,29,30,33,37).
What are the key properties of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate?
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate has a molecular weight of 537.04 g/mol, XLogP of 4.22, 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-[(3-chlorobenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17091871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).