5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile

C26H22N4O2S — CID 71292804

IUPAC5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1
InChIInChI=1S/C26H22N4O2S/c27-13-21-8-6-18(15-29-21)14-28-16-23-17-30-26(33-23)31-22-9-11-25-20(12-22)7-10-24(32-25)19-4-2-1-3-5-19/h1-6,8-9,11-12,15,17,24,28H,7,10,14,16H2
InChIKeyWAFIZHQKVZGLEL-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.56
Rot. Bonds7

About 5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile

5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile (PubChem CID 71292804) has the molecular formula C26H22N4O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile
PubChem CID71292804
Molecular FormulaC26H22N4O2S
Molecular Weight454.56 g/mol
Exact Mass454.15
IUPAC Name5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1
InChIInChI=1S/C26H22N4O2S/c27-13-21-8-6-18(15-29-21)14-28-16-23-17-30-26(33-23)31-22-9-11-25-20(12-22)7-10-24(32-25)19-4-2-1-3-5-19/h1-6,8-9,11-12,15,17,24,28H,7,10,14,16H2
InChIKeyWAFIZHQKVZGLEL-UHFFFAOYSA-N
XLogP5.56
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile (CID 71292804) is 5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile is N#Cc1ccc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cn1.
What is the InChIKey of 5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile?
The InChIKey is WAFIZHQKVZGLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2S/c27-13-21-8-6-18(15-29-21)14-28-16-23-17-30-26(33-23)31-22-9-11-25-20(12-22)7-10-24(32-25)19-4-2-1-3-5-19/h1-6,8-9,11-12,15,17,24,28H,7,10,14,16H2.
What are the key properties of 5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile?
5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile has a molecular weight of 454.56 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 71292804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).