N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

C82H105N19OS3 — CID 161245939

About N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine

N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine (PubChem CID 161245939) has the molecular formula C82H105N19OS3 and a molecular weight of 1469.07 g/mol. Its IUPAC name is N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine.

Molecular Properties

• Compound Name: N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine
• PubChem CID: 161245939
• Molecular Formula: C82H105N19OS3
• Molecular Weight: 1469.07 g/mol
• Exact Mass: 1467.79
• IUPAC Name: N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine
• SMILES: C/N=C1/NC2CC(C)CCC2S1.CNc1ccc2ccc(C)cc2n1.CNc1ccc2scc(C)c2n1.CNc1cccc(C)n1.CNc1nc2ccc(C)cc2s1.CNc1nccc2ccc(C)cc12.Cc1ccc2c(n1)NCCC2.Cc1ccc2c(n1)NCCN2C.Cc1ccc2c(n1)NCCO2
• InChI: InChI=1S/2C11H12N2.C9H13N3.C9H10N2S.C9H16N2S.C9H10N2S.C9H12N2.C8H10N2O.C7H10N2/c1-8-3-4-9-5-6-13-11(12-2)10(9)7-8;1-8-3-4-9-5-6-11(12-2)13-10(9)7-8;1-7-3-4-8-9(11-7)10-5-6-12(8)2;1-6-5-12-7-3-4-8(10-2)11-9(6)7;1-6-3-4-8-7(5-6)11-9(10-2)12-8;1-6-3-4-7-8(5-6)12-9(10-2)11-7;1-7-4-5-8-3-2-6-10-9(8)11-7;1-6-2-3-7-8(10-6)9-4-5-11-7;1-6-4-3-5-7(8-2)9-6/h2*3-7H,1-2H3,(H,12,13);3-4H,5-6H2,1-2H3,(H,10,11);3-5H,1-2H3,(H,10,11);6-8H,3-5H2,1-2H3,(H,10,11);3-5H,1-2H3,(H,10,11);4-5H,2-3,6H2,1H3,(H,10,11);2-3H,4-5H2,1H3,(H,9,10);3-5H,1-2H3,(H,8,9)
• InChIKey: VAQGFADAIBXZCR-UHFFFAOYSA-N
• XLogP: 17.95
• TPSA: 236.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 5
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1469.07
LogP ≤ 5	17.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine?

The IUPAC name of N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine (CID 161245939) is N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine.

What is the SMILES notation for N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine?

The canonical SMILES for N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine is C/N=C1/NC2CC(C)CCC2S1.CNc1ccc2ccc(C)cc2n1.CNc1ccc2scc(C)c2n1.CNc1cccc(C)n1.CNc1nc2ccc(C)cc2s1.CNc1nccc2ccc(C)cc12.Cc1ccc2c(n1)NCCC2.Cc1ccc2c(n1)NCCN2C.Cc1ccc2c(n1)NCCO2.

What is the InChIKey of N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine?

The InChIKey is VAQGFADAIBXZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12N2.C9H13N3.C9H10N2S.C9H16N2S.C9H10N2S.C9H12N2.C8H10N2O.C7H10N2/c1-8-3-4-9-5-6-13-11(12-2)10(9)7-8;1-8-3-4-9-5-6-11(12-2)13-10(9)7-8;1-7-3-4-8-9(11-7)10-5-6-12(8)2;1-6-5-12-7-3-4-8(10-2)11-9(6)7;1-6-3-4-8-7(5-6)11-9(10-2)12-8;1-6-3-4-7-8(5-6)12-9(10-2)11-7;1-7-4-5-8-3-2-6-10-9(8)11-7;1-6-2-3-7-8(10-6)9-4-5-11-7;1-6-4-3-5-7(8-2)9-6/h2*3-7H,1-2H3,(H,12,13);3-4H,5-6H2,1-2H3,(H,10,11);3-5H,1-2H3,(H,10,11);6-8H,3-5H2,1-2H3,(H,10,11);3-5H,1-2H3,(H,10,11);4-5H,2-3,6H2,1H3,(H,10,11);2-3H,4-5H2,1H3,(H,9,10);3-5H,1-2H3,(H,8,9).

What are the key properties of N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine?

N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine has a molecular weight of 1469.07 g/mol, XLogP of 17.95, 5 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N,5-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzothiazol-2-imine;N,6-dimethyl-1,3-benzothiazol-2-amine;1,6-dimethyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazine;N,7-dimethylisoquinolin-1-amine;N,6-dimethylpyridin-2-amine;N,7-dimethylquinolin-2-amine;N,3-dimethylthieno[3,2-b]pyridin-5-amine;6-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-methyl-1,2,3,4-tetrahydro-1,8-naphthyridine is sourced from PubChem (CID 161245939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).