3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

C20H17FN4OS — CID 31015966

IUPAC3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESFc1ccccc1-c1noc2c1CN(Cc1cccn1-c1nccs1)CC2
InChIInChI=1S/C20H17FN4OS/c21-17-6-2-1-5-15(17)19-16-13-24(10-7-18(16)26-23-19)12-14-4-3-9-25(14)20-22-8-11-27-20/h1-6,8-9,11H,7,10,12-13H2
InChIKeyXNKKDFLNLGBFSC-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.29
Rot. Bonds4

About 3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine

3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (PubChem CID 31015966) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
PubChem CID31015966
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
SMILESFc1ccccc1-c1noc2c1CN(Cc1cccn1-c1nccs1)CC2
InChIInChI=1S/C20H17FN4OS/c21-17-6-2-1-5-15(17)19-16-13-24(10-7-18(16)26-23-19)12-14-4-3-9-25(14)20-22-8-11-27-20/h1-6,8-9,11H,7,10,12-13H2
InChIKeyXNKKDFLNLGBFSC-UHFFFAOYSA-N
XLogP4.29
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The IUPAC name of 3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine (CID 31015966) is 3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The canonical SMILES for 3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is Fc1ccccc1-c1noc2c1CN(Cc1cccn1-c1nccs1)CC2.
What is the InChIKey of 3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
The InChIKey is XNKKDFLNLGBFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4OS/c21-17-6-2-1-5-15(17)19-16-13-24(10-7-18(16)26-23-19)12-14-4-3-9-25(14)20-22-8-11-27-20/h1-6,8-9,11H,7,10,12-13H2.
What are the key properties of 3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine?
3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine has a molecular weight of 380.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 31015966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).