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

C28H35F2N7O2 — CID 46198477

IUPACN-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-2-phenylpropylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2cc(F)c(N3C(C)CN(/C(N)=N/N=C\C(C)c4ccccc4)CC3C)c(F)c2)=NO1
InChIInChI=1S/C28H35F2N7O2/c1-17(21-8-6-5-7-9-21)13-33-34-28(31)36-15-18(2)37(19(3)16-36)27-24(29)10-22(11-25(27)30)26-12-23(39-35-26)14-32-20(4)38/h5-11,13,17-19,23H,12,14-16H2,1-4H3,(H2,31,34)(H,32,38)/b33-13-
InChIKeyPEXMUIKKABDPGW-WWXMDWTASA-N
MW539.63 g/mol
LogP3.60
Rot. Bonds7

About N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-2-phenylpropylideneamino]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)-2-phenylpropylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (PubChem CID 46198477) has the molecular formula C28H35F2N7O2 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-2-phenylpropylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-2-phenylpropylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
PubChem CID46198477
Molecular FormulaC28H35F2N7O2
Molecular Weight539.63 g/mol
Exact Mass539.28
IUPAC NameN-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-2-phenylpropylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CC(c2cc(F)c(N3C(C)CN(/C(N)=N/N=C\C(C)c4ccccc4)CC3C)c(F)c2)=NO1
InChIInChI=1S/C28H35F2N7O2/c1-17(21-8-6-5-7-9-21)13-33-34-28(31)36-15-18(2)37(19(3)16-36)27-24(29)10-22(11-25(27)30)26-12-23(39-35-26)14-32-20(4)38/h5-11,13,17-19,23H,12,14-16H2,1-4H3,(H2,31,34)(H,32,38)/b33-13-
InChIKeyPEXMUIKKABDPGW-WWXMDWTASA-N
XLogP3.60
TPSA107.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-2-phenylpropylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[[3-[4-[4-[(E)-C-aminocarbonohydrazonoyl]-2,6-dimethylpiperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide;hydroiodide
CID 46200831
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
N-[[3-[3-fluoro-4-[4-[(E)-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 135923255
N-[[3-[3-fluoro-4-[4-[(E)-N'-[(E)-(5-methylthiophen-2-yl)methylideneamino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46200508
N-[[3-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46200347
2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
CID 18698738
N-[[3-[3-fluoro-4-[4-[(E)-N'-[(2-propan-2-ylpiperidin-1-yl)amino]carbamimidoyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 141281478
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924
N-[[(5R)-3-(3,4-difluoro-5-piperazin-1-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 10882302
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 18698726
N-[[3-[3-fluoro-4-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25073808

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-2-phenylpropylideneamino]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)-2-phenylpropylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide (CID 46198477) is N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-2-phenylpropylideneamino]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)-2-phenylpropylideneamino]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)-2-phenylpropylideneamino]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\C(C)c4ccccc4)CC3C)c(F)c2)=NO1.
What is the InChIKey of N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-2-phenylpropylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide?
The InChIKey is PEXMUIKKABDPGW-WWXMDWTASA-N. The full InChI is InChI=1S/C28H35F2N7O2/c1-17(21-8-6-5-7-9-21)13-33-34-28(31)36-15-18(2)37(19(3)16-36)27-24(29)10-22(11-25(27)30)26-12-23(39-35-26)14-32-20(4)38/h5-11,13,17-19,23H,12,14-16H2,1-4H3,(H2,31,34)(H,32,38)/b33-13-.
What are the key properties of N-[[3-[4-[2,6-dimethyl-4-[(E)-N'-[(Z)-2-phenylpropylideneamino]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)-2-phenylpropylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide has a molecular weight of 539.63 g/mol, XLogP of 3.60, 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)-2-phenylpropylideneamino]carbamimidoyl]piperazin-1-yl]-3,5-difluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide is sourced from PubChem (CID 46198477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).