N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide

C28H24F2N8O4S — CID 22993955

About N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide

N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 22993955) has the molecular formula C28H24F2N8O4S and a molecular weight of 606.62 g/mol. Its IUPAC name is N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• PubChem CID: 22993955
• Molecular Formula: C28H24F2N8O4S
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.16
• IUPAC Name: N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2cc(-c3noc(-c4sc(Nc5ccc(N6CCOCC6)nc5)nc4N)n3)c(F)cc2F)c1
• InChI: InChI=1S/C28H24F2N8O4S/c1-40-17-4-2-3-15(11-17)26(39)34-21-12-18(19(29)13-20(21)30)25-36-27(42-37-25)23-24(31)35-28(43-23)33-16-5-6-22(32-14-16)38-7-9-41-10-8-38/h2-6,11-14H,7-10,31H2,1H3,(H,33,35)(H,34,39)
• InChIKey: ODXRYPZBKZJPMC-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The IUPAC name of N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 22993955) is N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide.

What is the SMILES notation for N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The canonical SMILES for N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(-c3noc(-c4sc(Nc5ccc(N6CCOCC6)nc5)nc4N)n3)c(F)cc2F)c1.

What is the InChIKey of N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

The InChIKey is ODXRYPZBKZJPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8O4S/c1-40-17-4-2-3-15(11-17)26(39)34-21-12-18(19(29)13-20(21)30)25-36-27(42-37-25)23-24(31)35-28(43-23)33-16-5-6-22(32-14-16)38-7-9-41-10-8-38/h2-6,11-14H,7-10,31H2,1H3,(H,33,35)(H,34,39).

What are the key properties of N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide?

N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 606.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 22993955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).