5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

C28H31N5O2S — CID 53233215

About 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile

5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 53233215) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

• Compound Name: 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
• PubChem CID: 53233215
• Molecular Formula: C28H31N5O2S
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.22
• IUPAC Name: 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile
• SMILES: CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCNCC3)s2)cc1C#N
• InChI: InChI=1S/C28H31N5O2S/c1-18(2)35-25-9-6-19(14-20(25)15-29)28-32-16-26(36-28)23-5-3-4-22-21(23)7-8-24(22)31-17-27(34)33-12-10-30-11-13-33/h3-6,9,14,16,18,24,30-31H,7-8,10-13,17H2,1-2H3/t24-/m0/s1
• InChIKey: QODHTUFSKDXJPW-DEOSSOPVSA-N
• XLogP: 4.14
• TPSA: 90.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The IUPAC name of 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile (CID 53233215) is 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile.

What is the SMILES notation for 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The canonical SMILES for 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CCNCC3)s2)cc1C#N.

What is the InChIKey of 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?

The InChIKey is QODHTUFSKDXJPW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-18(2)35-25-9-6-19(14-20(25)15-29)28-32-16-26(36-28)23-5-3-4-22-21(23)7-8-24(22)31-17-27(34)33-12-10-30-11-13-33/h3-6,9,14,16,18,24,30-31H,7-8,10-13,17H2,1-2H3/t24-/m0/s1.

What are the key properties of 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile?

5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 501.66 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1S)-1-[(2-oxo-2-piperazin-1-ylethyl)amino]-2,3-dihydro-1H-inden-4-yl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 53233215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).