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

C27H29N3O3S — CID 71292924

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

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 71292924) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine
• PubChem CID: 71292924
• Molecular Formula: C27H29N3O3S
• Molecular Weight: 475.61 g/mol
• Exact Mass: 475.19
• IUPAC Name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine
• SMILES: Cc1noc(C)c1CCCNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1
• InChI: InChI=1S/C27H29N3O3S/c1-18-24(19(2)33-30-18)9-6-14-28-16-23-17-29-27(34-23)31-22-11-13-26-21(15-22)10-12-25(32-26)20-7-4-3-5-8-20/h3-5,7-8,11,13,15,17,25,28H,6,9-10,12,14,16H2,1-2H3
• InChIKey: MAWVJHNOJALTFV-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 69.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine?

The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 71292924) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine.

What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine?

The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine is Cc1noc(C)c1CCCNCc1cnc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)s1.

What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine?

The InChIKey is MAWVJHNOJALTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-18-24(19(2)33-30-18)9-6-14-28-16-23-17-29-27(34-23)31-22-11-13-26-21(15-22)10-12-25(32-26)20-7-4-3-5-8-20/h3-5,7-8,11,13,15,17,25,28H,6,9-10,12,14,16H2,1-2H3.

What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine?

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 475.61 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 71292924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).