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

C25H24N4O2S — CID 71292943

IUPAC4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine
SMILESNc1cc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)ccn1
InChIInChI=1S/C25H24N4O2S/c26-24-12-17(10-11-28-24)14-27-15-21-16-29-25(32-21)30-20-7-9-23-19(13-20)6-8-22(31-23)18-4-2-1-3-5-18/h1-5,7,9-13,16,22,27H,6,8,14-15H2,(H2,26,28)
InChIKeyWPPUPPALBIUCLM-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.27
Rot. Bonds7

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

4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine (PubChem CID 71292943) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine
PubChem CID71292943
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine
SMILESNc1cc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)ccn1
InChIInChI=1S/C25H24N4O2S/c26-24-12-17(10-11-28-24)14-27-15-21-16-29-25(32-21)30-20-7-9-23-19(13-20)6-8-22(31-23)18-4-2-1-3-5-18/h1-5,7,9-13,16,22,27H,6,8,14-15H2,(H2,26,28)
InChIKeyWPPUPPALBIUCLM-UHFFFAOYSA-N
XLogP5.27
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine?
The IUPAC name of 4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine (CID 71292943) is 4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine.
What is the SMILES notation for 4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine?
The canonical SMILES for 4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine is Nc1cc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)ccn1.
What is the InChIKey of 4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine?
The InChIKey is WPPUPPALBIUCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c26-24-12-17(10-11-28-24)14-27-15-21-16-29-25(32-21)30-20-7-9-23-19(13-20)6-8-22(31-23)18-4-2-1-3-5-18/h1-5,7,9-13,16,22,27H,6,8,14-15H2,(H2,26,28).
What are the key properties of 4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine?
4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine has a molecular weight of 444.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]methyl]pyridin-2-amine is sourced from PubChem (CID 71292943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).