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

C25H26N4O2S — CID 71292771

IUPAC1-(5-methyl-1H-pyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCc1cc(C(C)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n[nH]1
InChIInChI=1S/C25H26N4O2S/c1-16-12-22(29-28-16)17(2)26-14-21-15-27-25(32-21)30-20-9-11-24-19(13-20)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-13,15,17,23,26H,8,10,14H2,1-2H3,(H,28,29)
InChIKeyMEXYVPUHBZIGNX-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.88
Rot. Bonds7

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

1-(5-methyl-1H-pyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 71292771) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(5-methyl-1H-pyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID71292771
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name1-(5-methyl-1H-pyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCc1cc(C(C)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n[nH]1
InChIInChI=1S/C25H26N4O2S/c1-16-12-22(29-28-16)17(2)26-14-21-15-27-25(32-21)30-20-9-11-24-19(13-20)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-13,15,17,23,26H,8,10,14H2,1-2H3,(H,28,29)
InChIKeyMEXYVPUHBZIGNX-UHFFFAOYSA-N
XLogP5.88
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-pyrazol-3-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-(5-methyl-1H-pyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine (CID 71292771) is 1-(5-methyl-1H-pyrazol-3-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-(5-methyl-1H-pyrazol-3-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-(5-methyl-1H-pyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine is Cc1cc(C(C)NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n[nH]1.
What is the InChIKey of 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is MEXYVPUHBZIGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-16-12-22(29-28-16)17(2)26-14-21-15-27-25(32-21)30-20-9-11-24-19(13-20)8-10-23(31-24)18-6-4-3-5-7-18/h3-7,9,11-13,15,17,23,26H,8,10,14H2,1-2H3,(H,28,29).
What are the key properties of 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
1-(5-methyl-1H-pyrazol-3-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 446.58 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1H-pyrazol-3-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 71292771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).