N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine

C26H28N4OS — CID 66618304

IUPACN-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine
SMILESCc1ccc(C)c(/N=C/N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIInChI=1S/C26H28N4OS/c1-18-8-9-19(2)22(14-18)27-17-30-12-10-21(11-13-30)26-28-24(16-32-26)23-15-25(31-29-23)20-6-4-3-5-7-20/h3-9,14,16-17,21,25H,10-13,15H2,1-2H3/b27-17+
InChIKeyYTWZRFJESVKOIM-WPWMEQJKSA-N
MW444.60 g/mol
LogP6.17
Rot. Bonds5

About N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine

N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine (PubChem CID 66618304) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine
PubChem CID66618304
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC NameN-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine
SMILESCc1ccc(C)c(/N=C/N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIInChI=1S/C26H28N4OS/c1-18-8-9-19(2)22(14-18)27-17-30-12-10-21(11-13-30)26-28-24(16-32-26)23-15-25(31-29-23)20-6-4-3-5-7-20/h3-9,14,16-17,21,25H,10-13,15H2,1-2H3/b27-17+
InChIKeyYTWZRFJESVKOIM-WPWMEQJKSA-N
XLogP6.17
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine?
The IUPAC name of N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine (CID 66618304) is N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine.
What is the SMILES notation for N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine?
The canonical SMILES for N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine is Cc1ccc(C)c(/N=C/N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine?
The InChIKey is YTWZRFJESVKOIM-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-18-8-9-19(2)22(14-18)27-17-30-12-10-21(11-13-30)26-28-24(16-32-26)23-15-25(31-29-23)20-6-4-3-5-7-20/h3-9,14,16-17,21,25H,10-13,15H2,1-2H3/b27-17+.
What are the key properties of N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine?
N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine has a molecular weight of 444.60 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-1-[4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanimine is sourced from PubChem (CID 66618304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).