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

C25H26N4O2S — CID 71292950

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
SMILESCc1c(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C
InChIInChI=1S/C25H26N4O2S/c1-17-20(14-28-29(17)2)13-26-15-22-16-27-25(32-22)30-21-9-11-24-19(12-21)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-12,14,16,23,26H,8,10,13,15H2,1-2H3
InChIKeyJLWMYKTWSAKLDI-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.33
Rot. Bonds7

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

N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine (PubChem CID 71292950) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
PubChem CID71292950
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
SMILESCc1c(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C
InChIInChI=1S/C25H26N4O2S/c1-17-20(14-28-29(17)2)13-26-15-22-16-27-25(32-22)30-21-9-11-24-19(12-21)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-12,14,16,23,26H,8,10,13,15H2,1-2H3
InChIKeyJLWMYKTWSAKLDI-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine (CID 71292950) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine is Cc1c(CNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
The InChIKey is JLWMYKTWSAKLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17-20(14-28-29(17)2)13-26-15-22-16-27-25(32-22)30-21-9-11-24-19(12-21)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-12,14,16,23,26H,8,10,13,15H2,1-2H3.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]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 N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine is sourced from PubChem (CID 71292950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).