2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile

C28H31N5O2S — CID 123307373

About 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile

2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile (PubChem CID 123307373) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile
• PubChem CID: 123307373
• Molecular Formula: C28H31N5O2S
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile
• SMILES: CC(C)COc1ccc(-c2nnc(-c3cccc4c3CCC4NCC(=O)N3CCCC3)s2)cc1C#N
• InChI: InChI=1S/C28H31N5O2S/c1-18(2)17-35-25-11-8-19(14-20(25)15-29)27-31-32-28(36-27)23-7-5-6-22-21(23)9-10-24(22)30-16-26(34)33-12-3-4-13-33/h5-8,11,14,18,24,30H,3-4,9-10,12-13,16-17H2,1-2H3
• InChIKey: NIJYFLXDVWTYQP-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile?

The IUPAC name of 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile (CID 123307373) is 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile.

What is the SMILES notation for 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile?

The canonical SMILES for 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile is CC(C)COc1ccc(-c2nnc(-c3cccc4c3CCC4NCC(=O)N3CCCC3)s2)cc1C#N.

What is the InChIKey of 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile?

The InChIKey is NIJYFLXDVWTYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-18(2)17-35-25-11-8-19(14-20(25)15-29)27-31-32-28(36-27)23-7-5-6-22-21(23)9-10-24(22)30-16-26(34)33-12-3-4-13-33/h5-8,11,14,18,24,30H,3-4,9-10,12-13,16-17H2,1-2H3.

What are the key properties of 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile?

2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile has a molecular weight of 501.66 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylpropoxy)-5-[5-[1-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3,4-thiadiazol-2-yl]benzonitrile is sourced from PubChem (CID 123307373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).