5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane

C24H27Cl2N5OS — CID 156804645

About 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane

5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane (PubChem CID 156804645) has the molecular formula C24H27Cl2N5OS and a molecular weight of 504.49 g/mol. Its IUPAC name is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane
• PubChem CID: 156804645
• Molecular Formula: C24H27Cl2N5OS
• Molecular Weight: 504.49 g/mol
• Exact Mass: 503.13
• IUPAC Name: 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane
• SMILES: C1CCSC1.[H]/N=C(\c1ccc(N)nc1)c1cc(O[C@H](C)c2c(Cl)cnc(C)c2Cl)ccc1N
• InChI: InChI=1S/C20H19Cl2N5O.C4H8S/c1-10-19(22)18(15(21)9-26-10)11(2)28-13-4-5-16(23)14(7-13)20(25)12-3-6-17(24)27-8-12;1-2-4-5-3-1/h3-9,11,25H,23H2,1-2H3,(H2,24,27);1-4H2/b25-20+;/t11-;/m1./s1
• InChIKey: XCKKRWVGKOGEFL-PPZGAKIISA-N
• XLogP: 6.33
• TPSA: 110.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.49
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane?

The IUPAC name of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane (CID 156804645) is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane.

What is the SMILES notation for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane?

The canonical SMILES for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane is C1CCSC1.[H]/N=C(\c1ccc(N)nc1)c1cc(O[C@H](C)c2c(Cl)cnc(C)c2Cl)ccc1N.

What is the InChIKey of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane?

The InChIKey is XCKKRWVGKOGEFL-PPZGAKIISA-N. The full InChI is InChI=1S/C20H19Cl2N5O.C4H8S/c1-10-19(22)18(15(21)9-26-10)11(2)28-13-4-5-16(23)14(7-13)20(25)12-3-6-17(24)27-8-12;1-2-4-5-3-1/h3-9,11,25H,23H2,1-2H3,(H2,24,27);1-4H2/b25-20+;/t11-;/m1./s1.

What are the key properties of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane?

5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane has a molecular weight of 504.49 g/mol, XLogP of 6.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]benzenecarboximidoyl]pyridin-2-amine;thiolane is sourced from PubChem (CID 156804645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).