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

C27H22F2N8O4S — CID 21358646

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

N-[5-[5-[4-amino-2-(2-pyridin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 21358646) has the molecular formula C27H22F2N8O4S and a molecular weight of 592.59 g/mol. Its IUPAC name is N-[5-[5-[4-amino-2-(2-pyridin-4-ylethylcarbamoylamino)-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-(2-pyridin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• PubChem CID: 21358646
• Molecular Formula: C27H22F2N8O4S
• Molecular Weight: 592.59 g/mol
• Exact Mass: 592.15
• IUPAC Name: N-[5-[5-[4-amino-2-(2-pyridin-4-ylethylcarbamoylamino)-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)NCCc5ccncc5)nc4N)n3)c(F)cc2F)c1
• InChI: InChI=1S/C27H22F2N8O4S/c1-40-16-4-2-3-15(11-16)24(38)33-20-12-17(18(28)13-19(20)29)23-35-25(41-37-23)21-22(30)34-27(42-21)36-26(39)32-10-7-14-5-8-31-9-6-14/h2-6,8-9,11-13H,7,10,30H2,1H3,(H,33,38)(H2,32,34,36,39)
• InChIKey: SWYHWUHDCYPIHS-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 170.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	4.74
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-(2-pyridin-4-ylethylcarbamoylamino)-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-(2-pyridin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 21358646) is N-[5-[5-[4-amino-2-(2-pyridin-4-ylethylcarbamoylamino)-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-(2-pyridin-4-ylethylcarbamoylamino)-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-(2-pyridin-4-ylethylcarbamoylamino)-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)NCCc5ccncc5)nc4N)n3)c(F)cc2F)c1.

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

The InChIKey is SWYHWUHDCYPIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N8O4S/c1-40-16-4-2-3-15(11-16)24(38)33-20-12-17(18(28)13-19(20)29)23-35-25(41-37-23)21-22(30)34-27(42-21)36-26(39)32-10-7-14-5-8-31-9-6-14/h2-6,8-9,11-13H,7,10,30H2,1H3,(H,33,38)(H2,32,34,36,39).

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

N-[5-[5-[4-amino-2-(2-pyridin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 592.59 g/mol, XLogP of 4.74, 9 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-(2-pyridin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).