2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride

C23H31Cl2N3S2 — CID 157410053

About 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride

2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride (PubChem CID 157410053) has the molecular formula C23H31Cl2N3S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride.

Molecular Properties

• Compound Name: 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride
• PubChem CID: 157410053
• Molecular Formula: C23H31Cl2N3S2
• Molecular Weight: 484.56 g/mol
• Exact Mass: 483.13
• IUPAC Name: 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride
• SMILES: CNc1c(CC(C)(C)C)nc(C)c(CSc2nccs2)c1-c1ccc(C)cc1.Cl.Cl
• InChI: InChI=1S/C23H29N3S2.2ClH/c1-15-7-9-17(10-8-15)20-18(14-28-22-25-11-12-27-22)16(2)26-19(21(20)24-6)13-23(3,4)5;;/h7-12,24H,13-14H2,1-6H3;2*1H
• InChIKey: BOEDJAQMRSBXOL-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 37.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride?

The IUPAC name of 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride (CID 157410053) is 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride.

What is the SMILES notation for 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride?

The canonical SMILES for 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride is CNc1c(CC(C)(C)C)nc(C)c(CSc2nccs2)c1-c1ccc(C)cc1.Cl.Cl.

What is the InChIKey of 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride?

The InChIKey is BOEDJAQMRSBXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3S2.2ClH/c1-15-7-9-17(10-8-15)20-18(14-28-22-25-11-12-27-22)16(2)26-19(21(20)24-6)13-23(3,4)5;;/h7-12,24H,13-14H2,1-6H3;2*1H.

What are the key properties of 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride?

2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride has a molecular weight of 484.56 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylpropyl)-N,6-dimethyl-4-(4-methylphenyl)-5-(1,3-thiazol-2-ylsulfanylmethyl)pyridin-3-amine;dihydrochloride is sourced from PubChem (CID 157410053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).