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

C25H25N3O3S — CID 71293228

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
SMILESCc1noc(C)c1CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C25H25N3O3S/c1-16-22(17(2)31-28-16)15-26-13-21-14-27-25(32-21)29-20-9-11-24-19(12-20)8-10-23(30-24)18-6-4-3-5-7-18/h3-7,9,11-12,14,23,26H,8,10,13,15H2,1-2H3
InChIKeyXULQLJIUDBENOT-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.90
Rot. Bonds7

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

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine (PubChem CID 71293228) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
PubChem CID71293228
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine
SMILESCc1noc(C)c1CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
InChIInChI=1S/C25H25N3O3S/c1-16-22(17(2)31-28-16)15-26-13-21-14-27-25(32-21)29-20-9-11-24-19(12-20)8-10-23(30-24)18-6-4-3-5-7-18/h3-7,9,11-12,14,23,26H,8,10,13,15H2,1-2H3
InChIKeyXULQLJIUDBENOT-UHFFFAOYSA-N
XLogP5.90
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine (CID 71293228) is N-[(3,5-dimethyl-1,2-oxazol-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-[(3,5-dimethyl-1,2-oxazol-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine is Cc1noc(C)c1CNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
The InChIKey is XULQLJIUDBENOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-16-22(17(2)31-28-16)15-26-13-21-14-27-25(32-21)29-20-9-11-24-19(12-20)8-10-23(30-24)18-6-4-3-5-7-18/h3-7,9,11-12,14,23,26H,8,10,13,15H2,1-2H3.
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanamine?
N-[(3,5-dimethyl-1,2-oxazol-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 447.56 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-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 71293228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).