3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid

C22H30F3N5O3S — CID 10481130

About 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid

3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 10481130) has the molecular formula C22H30F3N5O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 10481130
• Molecular Formula: C22H30F3N5O3S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.20
• IUPAC Name: 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
• SMILES: CCNN(CC(=O)N1CSCC1C#N)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H29N5OS.C2HF3O2/c1-2-22-25(14-20(26)24-16-27-15-19(24)12-21)18-8-10-23(11-9-18)13-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,18-19,22H,2,8-11,13-16H2,1H3;(H,6,7)
• InChIKey: UKSGJPAAVREICT-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 99.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 10481130) is 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is CCNN(CC(=O)N1CSCC1C#N)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is UKSGJPAAVREICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.C2HF3O2/c1-2-22-25(14-20(26)24-16-27-15-19(24)12-21)18-8-10-23(11-9-18)13-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,18-19,22H,2,8-11,13-16H2,1H3;(H,6,7).

What are the key properties of 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid?

3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 501.58 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1-benzylpiperidin-4-yl)-(ethylamino)amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10481130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).