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

C29H32F2N8O4S — CID 21358666

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

N-[5-[5-[4-amino-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (PubChem CID 21358666) has the molecular formula C29H32F2N8O4S and a molecular weight of 626.69 g/mol. Its IUPAC name is N-[5-[5-[4-amino-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-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-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
• PubChem CID: 21358666
• Molecular Formula: C29H32F2N8O4S
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.22
• IUPAC Name: N-[5-[5-[4-amino-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-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)NCCCN5CCCCC5C)nc4N)n3)c(F)cc2F)c1
• InChI: InChI=1S/C29H32F2N8O4S/c1-16-7-3-4-11-39(16)12-6-10-33-28(41)37-29-35-24(32)23(44-29)27-36-25(38-43-27)19-14-22(21(31)15-20(19)30)34-26(40)17-8-5-9-18(13-17)42-2/h5,8-9,13-16H,3-4,6-7,10-12,32H2,1-2H3,(H,34,40)(H2,33,35,37,41)
• InChIKey: VIMJSDHFSBNOBZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 160.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-amino-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-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-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide (CID 21358666) is N-[5-[5-[4-amino-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-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-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-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-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-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)NCCCN5CCCCC5C)nc4N)n3)c(F)cc2F)c1.

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

The InChIKey is VIMJSDHFSBNOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O4S/c1-16-7-3-4-11-39(16)12-6-10-33-28(41)37-29-35-24(32)23(44-29)27-36-25(38-43-27)19-14-22(21(31)15-20(19)30)34-26(40)17-8-5-9-18(13-17)42-2/h5,8-9,13-16H,3-4,6-7,10-12,32H2,1-2H3,(H,34,40)(H2,33,35,37,41).

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

N-[5-[5-[4-amino-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide has a molecular weight of 626.69 g/mol, XLogP of 5.37, 10 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-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide is sourced from PubChem (CID 21358666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).