N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

C29H37F2N7O2 — CID 46198476

About N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide

N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 46198476) has the molecular formula C29H37F2N7O2 and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• PubChem CID: 46198476
• Molecular Formula: C29H37F2N7O2
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.30
• IUPAC Name: N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CC(c2cc(F)c(N3C(C)CN(/C(N)=N/N=C\c4ccc(C(C)C)cc4)CC3C)c(F)c2)=NO1
• InChI: InChI=1S/C29H37F2N7O2/c1-17(2)22-8-6-21(7-9-22)13-34-35-29(32)37-15-18(3)38(19(4)16-37)28-25(30)10-23(11-26(28)31)27-12-24(40-36-27)14-33-20(5)39/h6-11,13,17-19,24H,12,14-16H2,1-5H3,(H2,32,35)(H,33,39)/b34-13-
• InChIKey: FLMAQMUWIXWUJS-CAHBVUMWSA-N
• XLogP: 3.97
• TPSA: 107.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 46198476) is N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is CC(=O)NCC1CC(c2cc(F)c(N3C(C)CN(/C(N)=N/N=C\c4ccc(C(C)C)cc4)CC3C)c(F)c2)=NO1.

What is the InChIKey of N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

The InChIKey is FLMAQMUWIXWUJS-CAHBVUMWSA-N. The full InChI is InChI=1S/C29H37F2N7O2/c1-17(2)22-8-6-21(7-9-22)13-34-35-29(32)37-15-18(3)38(19(4)16-37)28-25(30)10-23(11-26(28)31)27-12-24(40-36-27)14-33-20(5)39/h6-11,13,17-19,24H,12,14-16H2,1-5H3,(H2,32,35)(H,33,39)/b34-13-.

What are the key properties of N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?

N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 553.66 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-(4-propan-2-ylphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 46198476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).