2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine

C25H21FN2O2S — CID 67111661

IUPAC2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine
SMILESFc1cc(C2OCCCO2)ccc1-c1nc2cnc(C3(c4ccccc4)CC3)cc2s1
InChIInChI=1S/C25H21FN2O2S/c26-19-13-16(24-29-11-4-12-30-24)7-8-18(19)23-28-20-15-27-22(14-21(20)31-23)25(9-10-25)17-5-2-1-3-6-17/h1-3,5-8,13-15,24H,4,9-12H2
InChIKeySNVOTQDSGYKVIW-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.01
Rot. Bonds4

About 2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine

2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine (PubChem CID 67111661) has the molecular formula C25H21FN2O2S and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine
PubChem CID67111661
Molecular FormulaC25H21FN2O2S
Molecular Weight432.52 g/mol
Exact Mass432.13
IUPAC Name2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine
SMILESFc1cc(C2OCCCO2)ccc1-c1nc2cnc(C3(c4ccccc4)CC3)cc2s1
InChIInChI=1S/C25H21FN2O2S/c26-19-13-16(24-29-11-4-12-30-24)7-8-18(19)23-28-20-15-27-22(14-21(20)31-23)25(9-10-25)17-5-2-1-3-6-17/h1-3,5-8,13-15,24H,4,9-12H2
InChIKeySNVOTQDSGYKVIW-UHFFFAOYSA-N
XLogP6.01
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine?
The IUPAC name of 2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine (CID 67111661) is 2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine.
What is the SMILES notation for 2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine?
The canonical SMILES for 2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine is Fc1cc(C2OCCCO2)ccc1-c1nc2cnc(C3(c4ccccc4)CC3)cc2s1.
What is the InChIKey of 2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine?
The InChIKey is SNVOTQDSGYKVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O2S/c26-19-13-16(24-29-11-4-12-30-24)7-8-18(19)23-28-20-15-27-22(14-21(20)31-23)25(9-10-25)17-5-2-1-3-6-17/h1-3,5-8,13-15,24H,4,9-12H2.
What are the key properties of 2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine?
2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine has a molecular weight of 432.52 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxan-2-yl)-2-fluorophenyl]-6-(1-phenylcyclopropyl)-[1,3]thiazolo[4,5-c]pyridine is sourced from PubChem (CID 67111661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).