ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate

C20H27N3O4S — CID 5296823

IUPACethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCC(C(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C20H27N3O4S/c1-2-27-19(25)16-3-5-17(6-4-16)21-20(28)23-9-7-15(8-10-23)18(24)22-11-13-26-14-12-22/h3-6,15H,2,7-14H2,1H3,(H,21,28)
InChIKeyVFICLGYMCXZOEP-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.13
Rot. Bonds4

About ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate

ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate (PubChem CID 5296823) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
PubChem CID5296823
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCC(C(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C20H27N3O4S/c1-2-27-19(25)16-3-5-17(6-4-16)21-20(28)23-9-7-15(8-10-23)18(24)22-11-13-26-14-12-22/h3-6,15H,2,7-14H2,1H3,(H,21,28)
InChIKeyVFICLGYMCXZOEP-UHFFFAOYSA-N
XLogP2.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate 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 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4122865
ethyl 4-[[2-(morpholine-4-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 109133425
ethyl 4-[(2-morpholin-4-yl-2-oxoacetyl)amino]benzoate
CID 2250451
[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium
CID 4603487
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
ethyl 4-[(3-cyanopiperidine-1-carbothioyl)amino]benzoate
CID 2979797
ethyl 4-[[3-(morpholine-4-carbonyl)benzoyl]amino]benzoate
CID 109052957
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711432
ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
CID 19574505
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate (CID 5296823) is ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCC(C(=O)N3CCOCC3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate?
The InChIKey is VFICLGYMCXZOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-2-27-19(25)16-3-5-17(6-4-16)21-20(28)23-9-7-15(8-10-23)18(24)22-11-13-26-14-12-22/h3-6,15H,2,7-14H2,1H3,(H,21,28).
What are the key properties of ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate?
ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate has a molecular weight of 405.52 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 5296823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).