3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride

C17H18ClF2N3O2S — CID 89258345

IUPAC3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride
SMILESOc1cc(F)c(C2CC(c3csc(C4CC[NH2+]CC4)n3)=NO2)c(F)c1.[Cl-]
InChIInChI=1S/C17H17F2N3O2S.ClH/c18-11-5-10(23)6-12(19)16(11)15-7-13(22-24-15)14-8-25-17(21-14)9-1-3-20-4-2-9;/h5-6,8-9,15,20,23H,1-4,7H2;1H
InChIKeyMLPUJQDHHBGCRS-UHFFFAOYSA-N
MW401.87 g/mol
LogP-0.56
Rot. Bonds3

About 3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride

3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride (PubChem CID 89258345) has the molecular formula C17H18ClF2N3O2S and a molecular weight of 401.87 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride.

Molecular Properties

Compound Name3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride
PubChem CID89258345
Molecular FormulaC17H18ClF2N3O2S
Molecular Weight401.87 g/mol
Exact Mass401.08
IUPAC Name3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride
SMILESOc1cc(F)c(C2CC(c3csc(C4CC[NH2+]CC4)n3)=NO2)c(F)c1.[Cl-]
InChIInChI=1S/C17H17F2N3O2S.ClH/c18-11-5-10(23)6-12(19)16(11)15-7-13(22-24-15)14-8-25-17(21-14)9-1-3-20-4-2-9;/h5-6,8-9,15,20,23H,1-4,7H2;1H
InChIKeyMLPUJQDHHBGCRS-UHFFFAOYSA-N
XLogP-0.56
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride?
The IUPAC name of 3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride (CID 89258345) is 3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride.
What is the SMILES notation for 3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride?
The canonical SMILES for 3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride is Oc1cc(F)c(C2CC(c3csc(C4CC[NH2+]CC4)n3)=NO2)c(F)c1.[Cl-].
What is the InChIKey of 3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride?
The InChIKey is MLPUJQDHHBGCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2S.ClH/c18-11-5-10(23)6-12(19)16(11)15-7-13(22-24-15)14-8-25-17(21-14)9-1-3-20-4-2-9;/h5-6,8-9,15,20,23H,1-4,7H2;1H.
What are the key properties of 3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride?
3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride has a molecular weight of 401.87 g/mol, XLogP of -0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-(2-piperidin-1-ium-4-yl-1,3-thiazol-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]phenol chloride is sourced from PubChem (CID 89258345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).