4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide

C₂₇H₂₈N₆O₂S — CID 162688386

About 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide

4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide (PubChem CID 162688386) has the molecular formula C₂₇H₂₈N₆O₂S and a molecular weight of 500.63 g/mol. Its IUPAC name is 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
• PubChem CID: 162688386
• Molecular Formula: C₂₇H₂₈N₆O₂S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.20
• IUPAC Name: 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide
• SMILES: Cc1cc(-c2sc(NC(=O)N3CCC(C#N)(C(C)(C)O)CC3)nc2-c2cccc(C#N)c2)cc(C)n1
• InChI: InChI=1S/C27H28N6O2S/c1-17-12-21(13-18(2)30-17)23-22(20-7-5-6-19(14-20)15-28)31-24(36-23)32-25(34)33-10-8-27(16-29,9-11-33)26(3,4)35/h5-7,12-14,35H,8-11H2,1-4H3,(H,31,32,34)
• InChIKey: DFHYNRZLEOIXQK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 125.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

The IUPAC name of 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide (CID 162688386) is 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide.

What is the SMILES notation for 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

The canonical SMILES for 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide is Cc1cc(-c2sc(NC(=O)N3CCC(C#N)(C(C)(C)O)CC3)nc2-c2cccc(C#N)c2)cc(C)n1.

What is the InChIKey of 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

The InChIKey is DFHYNRZLEOIXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-17-12-21(13-18(2)30-17)23-22(20-7-5-6-19(14-20)15-28)31-24(36-23)32-25(34)33-10-8-27(16-29,9-11-33)26(3,4)35/h5-7,12-14,35H,8-11H2,1-4H3,(H,31,32,34).

What are the key properties of 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide?

4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide has a molecular weight of 500.63 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-4-(2-hydroxypropan-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 162688386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162688386 — identifiers, structure, computed properties (public domain)

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