ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate

C22H32N2O6S — CID 41100694

IUPACethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)C1
InChIInChI=1S/C22H32N2O6S/c1-5-27-17-12-16(13-18(28-6-2)19(17)29-7-3)20(25)23-22(31)24-11-9-10-15(14-24)21(26)30-8-4/h12-13,15H,5-11,14H2,1-4H3,(H,23,25,31)/t15-/m1/s1
InChIKeyQZHWKFABHOVOTK-OAHLLOKOSA-N
MW452.57 g/mol
LogP3.17
Rot. Bonds9

About ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate (PubChem CID 41100694) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate
PubChem CID41100694
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Nameethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)C1
InChIInChI=1S/C22H32N2O6S/c1-5-27-17-12-16(13-18(28-6-2)19(17)29-7-3)20(25)23-22(31)24-11-9-10-15(14-24)21(26)30-8-4/h12-13,15H,5-11,14H2,1-4H3,(H,23,25,31)/t15-/m1/s1
InChIKeyQZHWKFABHOVOTK-OAHLLOKOSA-N
XLogP3.17
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]piperidine-1-carboxamide
CID 9084642
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
tert-butyl 3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 24513966
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
3-O-ethyl 1-O-methyl (3S)-piperidine-1,3-dicarboxylate
CID 51681874
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
ethyl 1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 3789651
ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 939416
ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
CID 30880442
dimethyl 2-[(3-ethoxycarbonylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
CID 2974471
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate (CID 41100694) is ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)C1.
What is the InChIKey of ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate?
The InChIKey is QZHWKFABHOVOTK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-5-27-17-12-16(13-18(28-6-2)19(17)29-7-3)20(25)23-22(31)24-11-9-10-15(14-24)21(26)30-8-4/h12-13,15H,5-11,14H2,1-4H3,(H,23,25,31)/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate has a molecular weight of 452.57 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3,4,5-triethoxybenzoyl)carbamothioyl]piperidine-3-carboxylate is sourced from PubChem (CID 41100694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).