4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione

C28H25F2N5O2S2 — CID 176575550

About 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione

4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione (PubChem CID 176575550) has the molecular formula C28H25F2N5O2S2 and a molecular weight of 565.67 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione.

Molecular Properties

• Compound Name: 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione
• PubChem CID: 176575550
• Molecular Formula: C28H25F2N5O2S2
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.14
• IUPAC Name: 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione
• SMILES: COc1cccc(CNc2c[nH]c(=S)c(C)c2)c1O.Nc1nc(-c2ccc(F)c(F)c2)c(-c2ccncc2)s1
• InChI: InChI=1S/C14H9F2N3S.C14H16N2O2S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8;1-9-6-11(8-16-14(9)19)15-7-10-4-3-5-12(18-2)13(10)17/h1-7H,(H2,17,19);3-6,8,15,17H,7H2,1-2H3,(H,16,19)
• InChIKey: IQYUTVWULXSYPH-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 109.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione?

The IUPAC name of 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione (CID 176575550) is 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione.

What is the SMILES notation for 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione?

The canonical SMILES for 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione is COc1cccc(CNc2c[nH]c(=S)c(C)c2)c1O.Nc1nc(-c2ccc(F)c(F)c2)c(-c2ccncc2)s1.

What is the InChIKey of 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione?

The InChIKey is IQYUTVWULXSYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3S.C14H16N2O2S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8;1-9-6-11(8-16-14(9)19)15-7-10-4-3-5-12(18-2)13(10)17/h1-7H,(H2,17,19);3-6,8,15,17H,7H2,1-2H3,(H,16,19).

What are the key properties of 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione?

4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione has a molecular weight of 565.67 g/mol, XLogP of 7.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-difluorophenyl)-5-pyridin-4-yl-1,3-thiazol-2-amine;5-[(2-hydroxy-3-methoxyphenyl)methylamino]-3-methyl-1H-pyridine-2-thione is sourced from PubChem (CID 176575550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).