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

C23H28FN7O2S — CID 46200508

IUPACN-[[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
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(/C(N)=N/N=C/c4ccc(C)s4)CC3)c(F)c2)=NO1
InChIInChI=1S/C23H28FN7O2S/c1-15-3-5-19(34-15)14-27-28-23(25)31-9-7-30(8-10-31)22-6-4-17(11-20(22)24)21-12-18(33-29-21)13-26-16(2)32/h3-6,11,14,18H,7-10,12-13H2,1-2H3,(H2,25,28)(H,26,32)/b27-14+
InChIKeyYWXXBPWAGLNPIR-MZJWZYIUSA-N
MW485.59 g/mol
LogP2.30
Rot. Bonds6

About 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

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 (PubChem CID 46200508) has the molecular formula C23H28FN7O2S and a molecular weight of 485.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID46200508
Molecular FormulaC23H28FN7O2S
Molecular Weight485.59 g/mol
Exact Mass485.20
IUPAC NameN-[[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
SMILESCC(=O)NCC1CC(c2ccc(N3CCN(/C(N)=N/N=C/c4ccc(C)s4)CC3)c(F)c2)=NO1
InChIInChI=1S/C23H28FN7O2S/c1-15-3-5-19(34-15)14-27-28-23(25)31-9-7-30(8-10-31)22-6-4-17(11-20(22)24)21-12-18(33-29-21)13-26-16(2)32/h3-6,11,14,18H,7-10,12-13H2,1-2H3,(H2,25,28)(H,26,32)/b27-14+
InChIKeyYWXXBPWAGLNPIR-MZJWZYIUSA-N
XLogP2.30
TPSA107.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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-[4-[4-[(E)-N'-(cyclohexylideneamino)carbamimidoyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46200347
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924
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
N-[[3-[3-fluoro-4-[4-[[(1-methylpiperidin-4-ylidene)amino]carbamothioyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 46870935
N-[[3-[4-[4-[2-[bis(2-hydroxyethyl)amino]acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25253390
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
N-[[3-[3-fluoro-4-[4-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25252777
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-[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-[3-fluoro-4-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 141249803
N-[[3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 25074114

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCC1CC(c2ccc(N3CCN(/C(N)=N/N=C/c4ccc(C)s4)CC3)c(F)c2)=NO1.
What is the InChIKey of 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?
The InChIKey is YWXXBPWAGLNPIR-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H28FN7O2S/c1-15-3-5-19(34-15)14-27-28-23(25)31-9-7-30(8-10-31)22-6-4-17(11-20(22)24)21-12-18(33-29-21)13-26-16(2)32/h3-6,11,14,18H,7-10,12-13H2,1-2H3,(H2,25,28)(H,26,32)/b27-14+.
What are the key properties of 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?
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 has a molecular weight of 485.59 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46200508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).