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

C25H26N4O2S — CID 71292999

IUPAC1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine
SMILESCc1cc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n(C)n1
InChIInChI=1S/C25H26N4O2S/c1-17-12-20(29(2)28-17)14-26-15-22-16-27-25(32-22)30-21-9-11-24-19(13-21)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-13,16,23,26H,8,10,14-15H2,1-2H3
InChIKeyKHSIKWAZMRCKBX-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.33
Rot. Bonds7

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

1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine (PubChem CID 71292999) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine
PubChem CID71292999
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine
SMILESCc1cc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n(C)n1
InChIInChI=1S/C25H26N4O2S/c1-17-12-20(29(2)28-17)14-26-15-22-16-27-25(32-22)30-21-9-11-24-19(13-21)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-13,16,23,26H,8,10,14-15H2,1-2H3
InChIKeyKHSIKWAZMRCKBX-UHFFFAOYSA-N
XLogP5.33
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine (CID 71292999) is 1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine is Cc1cc(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine?
The InChIKey is KHSIKWAZMRCKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17-12-20(29(2)28-17)14-26-15-22-16-27-25(32-22)30-21-9-11-24-19(13-21)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-13,16,23,26H,8,10,14-15H2,1-2H3.
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine?
1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine has a molecular weight of 446.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]methanamine is sourced from PubChem (CID 71292999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).