2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide

C23H26ClN3OS — CID 162119471

IUPAC2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)CC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C23H26ClN3OS/c1-27(2)21(28)17-6-7-20-18(13-17)14-23(8-10-29-11-9-23)22(26-20)25-15-16-4-3-5-19(24)12-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,25,26)
InChIKeyZHFHYPGREAXKEK-UHFFFAOYSA-N
MW428.00 g/mol
LogP5.12
Rot. Bonds3

About 2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide

2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide (PubChem CID 162119471) has the molecular formula C23H26ClN3OS and a molecular weight of 428.00 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
PubChem CID162119471
Molecular FormulaC23H26ClN3OS
Molecular Weight428.00 g/mol
Exact Mass427.15
IUPAC Name2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)CC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C23H26ClN3OS/c1-27(2)21(28)17-6-7-20-18(13-17)14-23(8-10-29-11-9-23)22(26-20)25-15-16-4-3-5-19(24)12-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,25,26)
InChIKeyZHFHYPGREAXKEK-UHFFFAOYSA-N
XLogP5.12
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.00
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide
CID 147750690
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-7-carboxamide
CID 158243317
2-[(3-chlorophenyl)methylimino]-6-N,6-N,7-N,7-N-tetramethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-6,7-dicarboxamide
CID 158189843
N-[(3-chlorophenyl)methyl]-7-methoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 159920209
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-thiane]-8-carboxamide
CID 157117921
N,N-dimethyl-2-[(spiro[1,4-dihydroquinoline-3,4'-thiane]-2-ylideneamino)methyl]benzamide
CID 147873972
N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 147458677
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-oxane]-7-amine
CID 147013778
N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 152934820
2-[2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-piperidine]-1'-yl]-N,N-dimethylethanamine
CID 153104719
N-[(3-chlorophenyl)methyl]-4'-ethylspiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 147701031
N-[(3-chlorophenyl)methyl]spiro[2,3,6,9-tetrahydro-[1,4]dioxino[2,3-g]quinoline-8,1'-cyclohexane]-7-imine
CID 149124034

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide (CID 162119471) is 2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide is CN(C)C(=O)c1ccc2c(c1)CC1(CCSCC1)/C(=N/Cc1cccc(Cl)c1)N2.
What is the InChIKey of 2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide?
The InChIKey is ZHFHYPGREAXKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3OS/c1-27(2)21(28)17-6-7-20-18(13-17)14-23(8-10-29-11-9-23)22(26-20)25-15-16-4-3-5-19(24)12-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide?
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide has a molecular weight of 428.00 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-thiane]-6-carboxamide is sourced from PubChem (CID 162119471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).