3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid

C28H30N4O5S — CID 174234951

IUPAC3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1[nH]ccc1N(Cc1ccccc1C1CCCN(C(=O)O)C1)C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C28H30N4O5S/c1-2-37-26(34)24-23(14-15-29-24)32(27(38)30-25(33)19-9-4-3-5-10-19)18-21-11-6-7-13-22(21)20-12-8-16-31(17-20)28(35)36/h3-7,9-11,13-15,20,29H,2,8,12,16-18H2,1H3,(H,35,36)(H,30,33,38)
InChIKeyPXWGIFZSTAZRJZ-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.77
Rot. Bonds7

About 3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid

3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 174234951) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid
PubChem CID174234951
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Name3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid
SMILESCCOC(=O)c1[nH]ccc1N(Cc1ccccc1C1CCCN(C(=O)O)C1)C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C28H30N4O5S/c1-2-37-26(34)24-23(14-15-29-24)32(27(38)30-25(33)19-9-4-3-5-10-19)18-21-11-6-7-13-22(21)20-12-8-16-31(17-20)28(35)36/h3-7,9-11,13-15,20,29H,2,8,12,16-18H2,1H3,(H,35,36)(H,30,33,38)
InChIKeyPXWGIFZSTAZRJZ-UHFFFAOYSA-N
XLogP4.77
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-cyclobutylbenzoate
CID 106942755
1-benzoyl-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]piperidine-3-carboxamide
CID 136524417
ethyl 1-(6-benzamidohexanoyl)piperidine-3-carboxylate
CID 110838807
ethyl 2-cyclopropylbenzoate
CID 118105330
N-[benzyl(phenyl)carbamothioyl]benzamide
CID 44825170
diethyl 4-[2-[3-(benzoylcarbamothioylamino)propoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10053655
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
4-[[2-(1-acetylpiperidin-3-yl)phenyl]methyl]-1-benzoylpiperidine-4-carboxamide
CID 110262588
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
ethyl 1-[2-(N-methylanilino)acetyl]piperidine-3-carboxylate
CID 78782540
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
3-[4-carboxy-5-[(3-methylbenzoyl)amino]thiophen-3-yl]piperidine-1-carboxylic acid
CID 58337795

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid (CID 174234951) is 3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid is CCOC(=O)c1[nH]ccc1N(Cc1ccccc1C1CCCN(C(=O)O)C1)C(=S)NC(=O)c1ccccc1.
What is the InChIKey of 3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid?
The InChIKey is PXWGIFZSTAZRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-2-37-26(34)24-23(14-15-29-24)32(27(38)30-25(33)19-9-4-3-5-10-19)18-21-11-6-7-13-22(21)20-12-8-16-31(17-20)28(35)36/h3-7,9-11,13-15,20,29H,2,8,12,16-18H2,1H3,(H,35,36)(H,30,33,38).
What are the key properties of 3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid?
3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 534.64 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[benzoylcarbamothioyl-(2-ethoxycarbonyl-1H-pyrrol-3-yl)amino]methyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174234951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).