1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol

C19H18ClN3O2S — CID 58119328

IUPAC1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol
SMILESCC(O)c1ccc(-c2nc(C3CCC3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C19H18ClN3O2S/c1-11(24)15-7-5-13(9-21-15)17-19(25-18(23-17)12-3-2-4-12)26-16-8-6-14(20)10-22-16/h5-12,24H,2-4H2,1H3
InChIKeyDCNAXBPRMUMMGI-UHFFFAOYSA-N
MW387.89 g/mol
LogP5.26
Rot. Bonds5

About 1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol

1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol (PubChem CID 58119328) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol
PubChem CID58119328
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol
SMILESCC(O)c1ccc(-c2nc(C3CCC3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C19H18ClN3O2S/c1-11(24)15-7-5-13(9-21-15)17-19(25-18(23-17)12-3-2-4-12)26-16-8-6-14(20)10-22-16/h5-12,24H,2-4H2,1H3
InChIKeyDCNAXBPRMUMMGI-UHFFFAOYSA-N
XLogP5.26
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol?
The IUPAC name of 1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol (CID 58119328) is 1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol.
What is the SMILES notation for 1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol?
The canonical SMILES for 1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol is CC(O)c1ccc(-c2nc(C3CCC3)oc2Sc2ccc(Cl)cn2)cn1.
What is the InChIKey of 1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol?
The InChIKey is DCNAXBPRMUMMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-11(24)15-7-5-13(9-21-15)17-19(25-18(23-17)12-3-2-4-12)26-16-8-6-14(20)10-22-16/h5-12,24H,2-4H2,1H3.
What are the key properties of 1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol?
1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol has a molecular weight of 387.89 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclobutyl-1,3-oxazol-4-yl]-2-pyridinyl]ethanol is sourced from PubChem (CID 58119328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).