5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

C28H31N3O3S — CID 166736943

About 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 166736943) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 166736943
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4(CC=O)CN(C)CCO)s2)cc1C#N
• InChI: InChI=1S/C28H31N3O3S/c1-19(2)34-25-8-7-20(15-21(25)16-29)27-30-17-26(35-27)23-5-4-6-24-22(23)9-10-28(24,11-13-32)18-31(3)12-14-33/h4-8,13,15,17,19,33H,9-12,14,18H2,1-3H3
• InChIKey: NMCOVBXYZNRGML-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 166736943) is 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CCC4(CC=O)CN(C)CCO)s2)cc1C#N.

What is the InChIKey of 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is NMCOVBXYZNRGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-19(2)34-25-8-7-20(15-21(25)16-29)27-30-17-26(35-27)23-5-4-6-24-22(23)9-10-28(24,11-13-32)18-31(3)12-14-33/h4-8,13,15,17,19,33H,9-12,14,18H2,1-3H3.

What are the key properties of 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?

5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 489.64 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[1-[[2-hydroxyethyl(methyl)amino]methyl]-1-(2-oxoethyl)-2,3-dihydroinden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 166736943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).