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

C23H22N4O3S — CID 127047752

IUPACpyridin-3-yl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C23H22N4O3S/c28-23(29-18-7-4-10-24-14-18)27-11-8-17(9-12-27)22-25-20(15-31-22)19-13-21(30-26-19)16-5-2-1-3-6-16/h1-7,10,14-15,17,21H,8-9,11-13H2
InChIKeyDJQHNXUZIKWOKV-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.78
Rot. Bonds4

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

pyridin-3-yl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 127047752) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is pyridin-3-yl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID127047752
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Namepyridin-3-yl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESO=C(Oc1cccnc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C23H22N4O3S/c28-23(29-18-7-4-10-24-14-18)27-11-8-17(9-12-27)22-25-20(15-31-22)19-13-21(30-26-19)16-5-2-1-3-6-16/h1-7,10,14-15,17,21H,8-9,11-13H2
InChIKeyDJQHNXUZIKWOKV-UHFFFAOYSA-N
XLogP4.78
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of pyridin-3-yl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 127047752) is pyridin-3-yl 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 pyridin-3-yl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for pyridin-3-yl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is O=C(Oc1cccnc1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1.
What is the InChIKey of pyridin-3-yl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is DJQHNXUZIKWOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-23(29-18-7-4-10-24-14-18)27-11-8-17(9-12-27)22-25-20(15-31-22)19-13-21(30-26-19)16-5-2-1-3-6-16/h1-7,10,14-15,17,21H,8-9,11-13H2.
What are the key properties of pyridin-3-yl 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
pyridin-3-yl 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 434.52 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 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 127047752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).