2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole

C31H41N5OS — CID 169112832

IUPAC2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
SMILESCC1CCCN(C)C1.CN1CCC(c2nc3ccccc3s2)CC1.Cc1cc2cc(C=O)ccc2nc1N
InChIInChI=1S/C13H16N2S.C11H10N2O.C7H15N/c1-15-8-6-10(7-9-15)13-14-11-4-2-3-5-12(11)16-13;1-7-4-9-5-8(6-14)2-3-10(9)13-11(7)12;1-7-4-3-5-8(2)6-7/h2-5,10H,6-9H2,1H3;2-6H,1H3,(H2,12,13);7H,3-6H2,1-2H3
InChIKeyITICMPAGMCEHQQ-UHFFFAOYSA-N
MW531.77 g/mol
LogP6.39
Rot. Bonds2

About 2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole

2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole (PubChem CID 169112832) has the molecular formula C31H41N5OS and a molecular weight of 531.77 g/mol. Its IUPAC name is 2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
PubChem CID169112832
Molecular FormulaC31H41N5OS
Molecular Weight531.77 g/mol
Exact Mass531.30
IUPAC Name2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
SMILESCC1CCCN(C)C1.CN1CCC(c2nc3ccccc3s2)CC1.Cc1cc2cc(C=O)ccc2nc1N
InChIInChI=1S/C13H16N2S.C11H10N2O.C7H15N/c1-15-8-6-10(7-9-15)13-14-11-4-2-3-5-12(11)16-13;1-7-4-9-5-8(6-14)2-3-10(9)13-11(7)12;1-7-4-3-5-8(2)6-7/h2-5,10H,6-9H2,1H3;2-6H,1H3,(H2,12,13);7H,3-6H2,1-2H3
InChIKeyITICMPAGMCEHQQ-UHFFFAOYSA-N
XLogP6.39
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.77
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole 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

1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
CID 178053049
2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223527
(2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde
CID 169112369
2-piperidin-4-yl-1,3-benzothiazole-6-carbaldehyde
CID 169226523
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1429688
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9234897
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 8651455
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 120796954
ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560477
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
(3-aminocyclohexyl)-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 119830387
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole (CID 169112832) is 2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole is CC1CCCN(C)C1.CN1CCC(c2nc3ccccc3s2)CC1.Cc1cc2cc(C=O)ccc2nc1N.
What is the InChIKey of 2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole?
The InChIKey is ITICMPAGMCEHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.C11H10N2O.C7H15N/c1-15-8-6-10(7-9-15)13-14-11-4-2-3-5-12(11)16-13;1-7-4-9-5-8(6-14)2-3-10(9)13-11(7)12;1-7-4-3-5-8(2)6-7/h2-5,10H,6-9H2,1H3;2-6H,1H3,(H2,12,13);7H,3-6H2,1-2H3.
What are the key properties of 2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole?
2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole has a molecular weight of 531.77 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylquinoline-6-carbaldehyde;1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 169112832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).