ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate

C22H32N2O2S — CID 100799198

IUPACethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)CC1
InChIInChI=1S/C22H32N2O2S/c1-6-26-21(25)16-9-11-24(12-10-16)20(27)17-7-8-19-18(13-17)15(2)14-22(3,4)23(19)5/h7-8,13,15-16H,6,9-12,14H2,1-5H3/t15-/m1/s1
InChIKeyKYKRLZYJYYSQPC-OAHLLOKOSA-N
MW388.58 g/mol
LogP4.36
Rot. Bonds3

About ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate

ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate (PubChem CID 100799198) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate
PubChem CID100799198
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Nameethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)CC1
InChIInChI=1S/C22H32N2O2S/c1-6-26-21(25)16-9-11-24(12-10-16)20(27)17-7-8-19-18(13-17)15(2)14-22(3,4)23(19)5/h7-8,13,15-16H,6,9-12,14H2,1-5H3/t15-/m1/s1
InChIKeyKYKRLZYJYYSQPC-OAHLLOKOSA-N
XLogP4.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate (CID 100799198) is ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)CC1.
What is the InChIKey of ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate?
The InChIKey is KYKRLZYJYYSQPC-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-6-26-21(25)16-9-11-24(12-10-16)20(27)17-7-8-19-18(13-17)15(2)14-22(3,4)23(19)5/h7-8,13,15-16H,6,9-12,14H2,1-5H3/t15-/m1/s1.
What are the key properties of ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate?
ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate has a molecular weight of 388.58 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carbothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 100799198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).