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

C25H22N4O3S — CID 127046193

IUPAC(3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESN#Cc1cccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIInChI=1S/C25H22N4O3S/c26-15-17-5-4-8-20(13-17)31-25(30)29-11-9-19(10-12-29)24-27-22(16-33-24)21-14-23(32-28-21)18-6-2-1-3-7-18/h1-8,13,16,19,23H,9-12,14H2
InChIKeyCCJPTUHRGOMHFX-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.26
Rot. Bonds4

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

(3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 127046193) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID127046193
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name(3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESN#Cc1cccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1
InChIInChI=1S/C25H22N4O3S/c26-15-17-5-4-8-20(13-17)31-25(30)29-11-9-19(10-12-29)24-27-22(16-33-24)21-14-23(32-28-21)18-6-2-1-3-7-18/h1-8,13,16,19,23H,9-12,14H2
InChIKeyCCJPTUHRGOMHFX-UHFFFAOYSA-N
XLogP5.26
TPSA87.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 127046193) is (3-cyanophenyl) 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 (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is N#Cc1cccc(OC(=O)N2CCC(c3nc(C4=NOC(c5ccccc5)C4)cs3)CC2)c1.
What is the InChIKey of (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is CCJPTUHRGOMHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c26-15-17-5-4-8-20(13-17)31-25(30)29-11-9-19(10-12-29)24-27-22(16-33-24)21-14-23(32-28-21)18-6-2-1-3-7-18/h1-8,13,16,19,23H,9-12,14H2.
What are the key properties of (3-cyanophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
(3-cyanophenyl) 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 458.54 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl) 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 127046193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).