ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate

C29H28N4O6S — CID 43913451

IUPACethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C29H28N4O6S/c1-2-37-28(36)21-8-10-23(32-12-14-33(15-13-32)27(35)19-6-4-3-5-7-19)22(16-21)30-29(40)31-26(34)20-9-11-24-25(17-20)39-18-38-24/h3-11,16-17H,2,12-15,18H2,1H3,(H2,30,31,34,40)
InChIKeyWXGBHAMFZZJIKJ-UHFFFAOYSA-N
MW560.63 g/mol
LogP3.68
Rot. Bonds6

About ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate

ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate (PubChem CID 43913451) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate
PubChem CID43913451
Molecular FormulaC29H28N4O6S
Molecular Weight560.63 g/mol
Exact Mass560.17
IUPAC Nameethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C29H28N4O6S/c1-2-37-28(36)21-8-10-23(32-12-14-33(15-13-32)27(35)19-6-4-3-5-7-19)22(16-21)30-29(40)31-26(34)20-9-11-24-25(17-20)39-18-38-24/h3-11,16-17H,2,12-15,18H2,1H3,(H2,30,31,34,40)
InChIKeyWXGBHAMFZZJIKJ-UHFFFAOYSA-N
XLogP3.68
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 17091865
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3988371
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
ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 43914684
methyl N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]carbamate
CID 23796609
N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3,4-dimethoxybenzamide
CID 23939947
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4511810
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 2811007

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate?
The IUPAC name of ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate (CID 43913451) is ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate?
The canonical SMILES for ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate?
The InChIKey is WXGBHAMFZZJIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6S/c1-2-37-28(36)21-8-10-23(32-12-14-33(15-13-32)27(35)19-6-4-3-5-7-19)22(16-21)30-29(40)31-26(34)20-9-11-24-25(17-20)39-18-38-24/h3-11,16-17H,2,12-15,18H2,1H3,(H2,30,31,34,40).
What are the key properties of ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate?
ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate has a molecular weight of 560.63 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzoylpiperazin-1-yl)benzoate is sourced from PubChem (CID 43913451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).