(4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C25H25N3O3S — CID 127046052

IUPAC(4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17-7-9-20(10-8-17)30-25(29)28-13-11-19(12-14-28)24-26-22(16-32-24)21-15-23(31-27-21)18-5-3-2-4-6-18/h2-10,16,19,23H,11-15H2,1H3
InChIKeyVDLUGHZSHZDUJD-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.70
Rot. Bonds4

About (4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

(4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 127046052) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is (4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID127046052
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name(4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)cc1
InChIInChI=1S/C25H25N3O3S/c1-17-7-9-20(10-8-17)30-25(29)28-13-11-19(12-14-28)24-26-22(16-32-24)21-15-23(31-27-21)18-5-3-2-4-6-18/h2-10,16,19,23H,11-15H2,1H3
InChIKeyVDLUGHZSHZDUJD-UHFFFAOYSA-N
XLogP5.70
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 127046052) is (4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is Cc1ccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is VDLUGHZSHZDUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-17-7-9-20(10-8-17)30-25(29)28-13-11-19(12-14-28)24-26-22(16-32-24)21-15-23(31-27-21)18-5-3-2-4-6-18/h2-10,16,19,23H,11-15H2,1H3.
What are the key properties of (4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
(4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 127046052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).