(4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

C23H29N5O2S — CID 170152277

About (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

(4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 170152277) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

• Compound Name: (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
• PubChem CID: 170152277
• Molecular Formula: C23H29N5O2S
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.20
• IUPAC Name: (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
• SMILES: CC1(C)CCN(c2ccc3nccc(C(O)NCC(=O)N4CSC[C@H]4C#N)c3c2)CC1
• InChI: InChI=1S/C23H29N5O2S/c1-23(2)6-9-27(10-7-23)16-3-4-20-19(11-16)18(5-8-25-20)22(30)26-13-21(29)28-15-31-14-17(28)12-24/h3-5,8,11,17,22,26,30H,6-7,9-10,13-15H2,1-2H3/t17-,22?/m1/s1
• InChIKey: GVPKLLLWXJBWLV-PLEWWHCXSA-N
• XLogP: 2.87
• TPSA: 92.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?

The IUPAC name of (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 170152277) is (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.

What is the SMILES notation for (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?

The canonical SMILES for (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is CC1(C)CCN(c2ccc3nccc(C(O)NCC(=O)N4CSC[C@H]4C#N)c3c2)CC1.

What is the InChIKey of (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?

The InChIKey is GVPKLLLWXJBWLV-PLEWWHCXSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-23(2)6-9-27(10-7-23)16-3-4-20-19(11-16)18(5-8-25-20)22(30)26-13-21(29)28-15-31-14-17(28)12-24/h3-5,8,11,17,22,26,30H,6-7,9-10,13-15H2,1-2H3/t17-,22?/m1/s1.

What are the key properties of (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?

(4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 439.59 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[2-[[[6-(4,4-dimethylpiperidin-1-yl)quinolin-4-yl]-hydroxymethyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 170152277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).