2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride

C17H20ClN3O2S — CID 172995495

IUPAC2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride
SMILESCl.Oc1ccccc1C1CC(c2csc(C3CCNCC3)n2)=NO1
InChIInChI=1S/C17H19N3O2S.ClH/c21-15-4-2-1-3-12(15)16-9-13(20-22-16)14-10-23-17(19-14)11-5-7-18-8-6-11;/h1-4,10-11,16,18,21H,5-9H2;1H
InChIKeyIVCWAOPCRXEPPU-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.60
Rot. Bonds3

About 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride

2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride (PubChem CID 172995495) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride
PubChem CID172995495
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride
SMILESCl.Oc1ccccc1C1CC(c2csc(C3CCNCC3)n2)=NO1
InChIInChI=1S/C17H19N3O2S.ClH/c21-15-4-2-1-3-12(15)16-9-13(20-22-16)14-10-23-17(19-14)11-5-7-18-8-6-11;/h1-4,10-11,16,18,21H,5-9H2;1H
InChIKeyIVCWAOPCRXEPPU-UHFFFAOYSA-N
XLogP3.60
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride?
The IUPAC name of 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride (CID 172995495) is 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride.
What is the SMILES notation for 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride?
The canonical SMILES for 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride is Cl.Oc1ccccc1C1CC(c2csc(C3CCNCC3)n2)=NO1.
What is the InChIKey of 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride?
The InChIKey is IVCWAOPCRXEPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S.ClH/c21-15-4-2-1-3-12(15)16-9-13(20-22-16)14-10-23-17(19-14)11-5-7-18-8-6-11;/h1-4,10-11,16,18,21H,5-9H2;1H.
What are the key properties of 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride?
2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride has a molecular weight of 365.89 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-piperidin-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol;hydrochloride is sourced from PubChem (CID 172995495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).