N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide

C26H20F2N8O4S — CID 22994040

About N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide

N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 22994040) has the molecular formula C26H20F2N8O4S and a molecular weight of 578.56 g/mol. Its IUPAC name is N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-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-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• PubChem CID: 22994040
• Molecular Formula: C26H20F2N8O4S
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.13
• IUPAC Name: N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)Nc2cc(-c3noc(-c4sc(NC(=O)NCc5cccnc5)nc4N)n3)c(F)cc2F)c1
• InChI: InChI=1S/C26H20F2N8O4S/c1-39-15-6-2-5-14(8-15)23(37)32-19-9-16(17(27)10-18(19)28)22-34-24(40-36-22)20-21(29)33-26(41-20)35-25(38)31-12-13-4-3-7-30-11-13/h2-11H,12,29H2,1H3,(H,32,37)(H2,31,33,35,38)
• InChIKey: PMVLQNJNYQIXKC-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 170.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-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-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 22994040) is N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-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-(pyridin-3-ylmethylcarbamoylamino)-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-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2cc(-c3noc(-c4sc(NC(=O)NCc5cccnc5)nc4N)n3)c(F)cc2F)c1.

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

The InChIKey is PMVLQNJNYQIXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N8O4S/c1-39-15-6-2-5-14(8-15)23(37)32-19-9-16(17(27)10-18(19)28)22-34-24(40-36-22)20-21(29)33-26(41-20)35-25(38)31-12-13-4-3-7-30-11-13/h2-11H,12,29H2,1H3,(H,32,37)(H2,31,33,35,38).

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

N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 578.56 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 22994040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).