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

C24H22ClN3O3S — CID 127045760

IUPAC(3-chlorophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C24H22ClN3O3S/c25-18-7-4-8-19(13-18)30-24(29)28-11-9-17(10-12-28)23-26-21(15-32-23)20-14-22(31-27-20)16-5-2-1-3-6-16/h1-8,13,15,17,22H,9-12,14H2
InChIKeyYCXPDVNHAGFJAY-UHFFFAOYSA-N
MW467.98 g/mol
LogP6.04
Rot. Bonds4

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

(3-chlorophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 127045760) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is (3-chlorophenyl) 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-chlorophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID127045760
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC Name(3-chlorophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESO=C(Oc1cccc(Cl)c1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1
InChIInChI=1S/C24H22ClN3O3S/c25-18-7-4-8-19(13-18)30-24(29)28-11-9-17(10-12-28)23-26-21(15-32-23)20-14-22(31-27-20)16-5-2-1-3-6-16/h1-8,13,15,17,22H,9-12,14H2
InChIKeyYCXPDVNHAGFJAY-UHFFFAOYSA-N
XLogP6.04
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 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-chlorophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 127045760) is (3-chlorophenyl) 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-chlorophenyl) 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-chlorophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is O=C(Oc1cccc(Cl)c1)N1CCC(c2nc(C3=NOC(c4ccccc4)C3)cs2)CC1.
What is the InChIKey of (3-chlorophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is YCXPDVNHAGFJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c25-18-7-4-8-19(13-18)30-24(29)28-11-9-17(10-12-28)23-26-21(15-32-23)20-14-22(31-27-20)16-5-2-1-3-6-16/h1-8,13,15,17,22H,9-12,14H2.
What are the key properties of (3-chlorophenyl) 4-[4-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
(3-chlorophenyl) 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 467.98 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 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 127045760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).