5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile

C31H36N4OS — CID 139438194

About 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile

5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile (PubChem CID 139438194) has the molecular formula C31H36N4OS and a molecular weight of 512.72 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile.

Molecular Properties

• Compound Name: 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile
• PubChem CID: 139438194
• Molecular Formula: C31H36N4OS
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.26
• IUPAC Name: 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile
• SMILES: CC(C)Cc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCCC(C)C3)s2)cc1C#N
• InChI: InChI=1S/C31H36N4OS/c1-20(2)14-22-9-10-23(15-24(22)16-32)31-34-17-29(37-31)27-8-4-7-26-25(27)11-12-28(26)33-18-30(36)35-13-5-6-21(3)19-35/h4,7-10,15,17,20-21,28,33H,5-6,11-14,18-19H2,1-3H3/t21?,28-/m0/s1
• InChIKey: NGPMLSWSMKIZDL-QVWGJOIVSA-N
• XLogP: 6.38
• TPSA: 69.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile?

The IUPAC name of 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile (CID 139438194) is 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile.

What is the SMILES notation for 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile?

The canonical SMILES for 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile is CC(C)Cc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCCC(C)C3)s2)cc1C#N.

What is the InChIKey of 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile?

The InChIKey is NGPMLSWSMKIZDL-QVWGJOIVSA-N. The full InChI is InChI=1S/C31H36N4OS/c1-20(2)14-22-9-10-23(15-24(22)16-32)31-34-17-29(37-31)27-8-4-7-26-25(27)11-12-28(26)33-18-30(36)35-13-5-6-21(3)19-35/h4,7-10,15,17,20-21,28,33H,5-6,11-14,18-19H2,1-3H3/t21?,28-/m0/s1.

What are the key properties of 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile?

5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile has a molecular weight of 512.72 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1S)-1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-(2-methylpropyl)benzonitrile is sourced from PubChem (CID 139438194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).