1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine

C26H28N4O2S — CID 71292966

IUPAC1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCc1c(C(C)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C
InChIInChI=1S/C26H28N4O2S/c1-17(23-16-29-30(3)18(23)2)27-14-22-15-28-26(33-22)31-21-10-12-25-20(13-21)9-11-24(32-25)19-7-5-4-6-8-19/h4-8,10,12-13,15-17,24,27H,9,11,14H2,1-3H3
InChIKeyGQIGWHHHEJVFLP-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.89
Rot. Bonds7

About 1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine

1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 71292966) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID71292966
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCc1c(C(C)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C
InChIInChI=1S/C26H28N4O2S/c1-17(23-16-29-30(3)18(23)2)27-14-22-15-28-26(33-22)31-21-10-12-25-20(13-21)9-11-24(32-25)19-7-5-4-6-8-19/h4-8,10,12-13,15-17,24,27H,9,11,14H2,1-3H3
InChIKeyGQIGWHHHEJVFLP-UHFFFAOYSA-N
XLogP5.89
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine (CID 71292966) is 1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine is Cc1c(C(C)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is GQIGWHHHEJVFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-17(23-16-29-30(3)18(23)2)27-14-22-15-28-26(33-22)31-21-10-12-25-20(13-21)9-11-24(32-25)19-7-5-4-6-8-19/h4-8,10,12-13,15-17,24,27H,9,11,14H2,1-3H3.
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 460.60 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 71292966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).