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

C23H21N3O3S — CID 71292848

IUPAC3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine
SMILESCc1cc(NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)on1
InChIInChI=1S/C23H21N3O3S/c1-15-11-22(29-26-15)24-13-19-14-25-23(30-19)27-18-8-10-21-17(12-18)7-9-20(28-21)16-5-3-2-4-6-16/h2-6,8,10-12,14,20,24H,7,9,13H2,1H3
InChIKeyQKQPZZYKRBKVHC-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.91
Rot. Bonds6

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

3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine (PubChem CID 71292848) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine
PubChem CID71292848
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Name3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine
SMILESCc1cc(NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)on1
InChIInChI=1S/C23H21N3O3S/c1-15-11-22(29-26-15)24-13-19-14-25-23(30-19)27-18-8-10-21-17(12-18)7-9-20(28-21)16-5-3-2-4-6-16/h2-6,8,10-12,14,20,24H,7,9,13H2,1H3
InChIKeyQKQPZZYKRBKVHC-UHFFFAOYSA-N
XLogP5.91
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine?
The IUPAC name of 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine (CID 71292848) is 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine.
What is the SMILES notation for 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine?
The canonical SMILES for 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine is Cc1cc(NCc2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)on1.
What is the InChIKey of 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine?
The InChIKey is QKQPZZYKRBKVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-15-11-22(29-26-15)24-13-19-14-25-23(30-19)27-18-8-10-21-17(12-18)7-9-20(28-21)16-5-3-2-4-6-16/h2-6,8,10-12,14,20,24H,7,9,13H2,1H3.
What are the key properties of 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine?
3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine has a molecular weight of 419.51 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]-1,2-oxazol-5-amine is sourced from PubChem (CID 71292848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).