(2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

C22H19N3O2S2 — CID 40985167

About (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide

(2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (PubChem CID 40985167) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
• PubChem CID: 40985167
• Molecular Formula: C22H19N3O2S2
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.09
• IUPAC Name: (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
• SMILES: Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3sccc3C#N)[C@H]2c2cccs2)cc1
• InChI: InChI=1S/C22H19N3O2S2/c1-14-4-6-16(7-5-14)25-19(26)9-8-17(20(25)18-3-2-11-28-18)21(27)24-22-15(13-23)10-12-29-22/h2-7,10-12,17,20H,8-9H2,1H3,(H,24,27)/t17-,20+/m1/s1
• InChIKey: LLMUQFQNDADQHN-XLIONFOSSA-N
• XLogP: 5.11
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

The IUPAC name of (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide (CID 40985167) is (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide.

What is the SMILES notation for (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

The canonical SMILES for (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3sccc3C#N)[C@H]2c2cccs2)cc1.

What is the InChIKey of (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

The InChIKey is LLMUQFQNDADQHN-XLIONFOSSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-14-4-6-16(7-5-14)25-19(26)9-8-17(20(25)18-3-2-11-28-18)21(27)24-22-15(13-23)10-12-29-22/h2-7,10-12,17,20H,8-9H2,1H3,(H,24,27)/t17-,20+/m1/s1.

What are the key properties of (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide?

(2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(3-cyanothiophen-2-yl)-1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 40985167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).