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

C25H26N4O2S — CID 71292995

IUPAC2-(3-methylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCc1ccn(CCNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1
InChIInChI=1S/C25H26N4O2S/c1-18-11-13-29(28-18)14-12-26-16-22-17-27-25(32-22)30-21-8-10-24-20(15-21)7-9-23(31-24)19-5-3-2-4-6-19/h2-6,8,10-11,13,15,17,23,26H,7,9,12,14,16H2,1H3
InChIKeyZOWARGOFYWJYRB-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.30
Rot. Bonds8

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

2-(3-methylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 71292995) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-(3-methylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID71292995
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-(3-methylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCc1ccn(CCNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1
InChIInChI=1S/C25H26N4O2S/c1-18-11-13-29(28-18)14-12-26-16-22-17-27-25(32-22)30-21-8-10-24-20(15-21)7-9-23(31-24)19-5-3-2-4-6-19/h2-6,8,10-11,13,15,17,23,26H,7,9,12,14,16H2,1H3
InChIKeyZOWARGOFYWJYRB-UHFFFAOYSA-N
XLogP5.30
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2-(3-methylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine (CID 71292995) is 2-(3-methylpyrazol-1-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 2-(3-methylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2-(3-methylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine is Cc1ccn(CCNCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1.
What is the InChIKey of 2-(3-methylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is ZOWARGOFYWJYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-18-11-13-29(28-18)14-12-26-16-22-17-27-25(32-22)30-21-8-10-24-20(15-21)7-9-23(31-24)19-5-3-2-4-6-19/h2-6,8,10-11,13,15,17,23,26H,7,9,12,14,16H2,1H3.
What are the key properties of 2-(3-methylpyrazol-1-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]ethanamine?
2-(3-methylpyrazol-1-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 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpyrazol-1-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 71292995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).