N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide

C25H20FN3O3S — CID 71292802

IUPACN-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2cccc(F)c2)O3)s1)c1cccnc1
InChIInChI=1S/C25H20FN3O3S/c26-19-5-1-3-16(11-19)22-8-6-17-12-20(7-9-23(17)32-22)31-25-29-15-21(33-25)14-28-24(30)18-4-2-10-27-13-18/h1-5,7,9-13,15,22H,6,8,14H2,(H,28,30)
InChIKeyALMUNQGDLIEFSJ-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.47
Rot. Bonds6

About N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide

N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide (PubChem CID 71292802) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide
PubChem CID71292802
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC NameN-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide
SMILESO=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2cccc(F)c2)O3)s1)c1cccnc1
InChIInChI=1S/C25H20FN3O3S/c26-19-5-1-3-16(11-19)22-8-6-17-12-20(7-9-23(17)32-22)31-25-29-15-21(33-25)14-28-24(30)18-4-2-10-27-13-18/h1-5,7,9-13,15,22H,6,8,14H2,(H,28,30)
InChIKeyALMUNQGDLIEFSJ-UHFFFAOYSA-N
XLogP5.47
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide (CID 71292802) is N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide is O=C(NCc1cnc(Oc2ccc3c(c2)CCC(c2cccc(F)c2)O3)s1)c1cccnc1.
What is the InChIKey of N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide?
The InChIKey is ALMUNQGDLIEFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c26-19-5-1-3-16(11-19)22-8-6-17-12-20(7-9-23(17)32-22)31-25-29-15-21(33-25)14-28-24(30)18-4-2-10-27-13-18/h1-5,7,9-13,15,22H,6,8,14H2,(H,28,30).
What are the key properties of N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide?
N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 71292802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).