N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide

C22H28N4OS — CID 123725874

IUPACN-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC3(CC2)c2ccccc2CC(C)N3C)cn1
InChIInChI=1S/C22H28N4OS/c1-16-14-17-6-4-5-7-19(17)22(25(16)2)10-12-26(13-11-22)21(28)24-18-8-9-20(27-3)23-15-18/h4-9,15-16H,10-14H2,1-3H3,(H,24,28)
InChIKeyDFANGTUMCKOOCE-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.65
Rot. Bonds2

About N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide

N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide (PubChem CID 123725874) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide.

Molecular Properties

Compound NameN-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide
PubChem CID123725874
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC NameN-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC3(CC2)c2ccccc2CC(C)N3C)cn1
InChIInChI=1S/C22H28N4OS/c1-16-14-17-6-4-5-7-19(17)22(25(16)2)10-12-26(13-11-22)21(28)24-18-8-9-20(27-3)23-15-18/h4-9,15-16H,10-14H2,1-3H3,(H,24,28)
InChIKeyDFANGTUMCKOOCE-UHFFFAOYSA-N
XLogP3.65
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide 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 N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide?
The IUPAC name of N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide (CID 123725874) is N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide.
What is the SMILES notation for N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide?
The canonical SMILES for N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide is COc1ccc(NC(=S)N2CCC3(CC2)c2ccccc2CC(C)N3C)cn1.
What is the InChIKey of N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide?
The InChIKey is DFANGTUMCKOOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-16-14-17-6-4-5-7-19(17)22(25(16)2)10-12-26(13-11-22)21(28)24-18-8-9-20(27-3)23-15-18/h4-9,15-16H,10-14H2,1-3H3,(H,24,28).
What are the key properties of N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide?
N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide has a molecular weight of 396.56 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-pyridinyl)-2,3-dimethylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-carbothioamide is sourced from PubChem (CID 123725874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).