4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile

C29H24F3N5O2S2 — CID 25099724

About 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile

4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile (PubChem CID 25099724) has the molecular formula C29H24F3N5O2S2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile
• PubChem CID: 25099724
• Molecular Formula: C29H24F3N5O2S2
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.13
• IUPAC Name: 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile
• SMILES: CC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccc(C#N)cc4C(F)(F)F)cc3Oc3ccccc3)n2)CC1
• InChI: InChI=1S/C29H24F3N5O2S2/c1-18(38)37-11-9-20(10-12-37)24-17-40-28(35-24)36-27-25(39-21-5-3-2-4-6-21)14-22(16-34-27)41-26-8-7-19(15-33)13-23(26)29(30,31)32/h2-8,13-14,16-17,20H,9-12H2,1H3,(H,34,35,36)
• InChIKey: ZDESUYCOQYGPAT-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile (CID 25099724) is 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile is CC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccc(C#N)cc4C(F)(F)F)cc3Oc3ccccc3)n2)CC1.

What is the InChIKey of 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile?

The InChIKey is ZDESUYCOQYGPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O2S2/c1-18(38)37-11-9-20(10-12-37)24-17-40-28(35-24)36-27-25(39-21-5-3-2-4-6-21)14-22(16-34-27)41-26-8-7-19(15-33)13-23(26)29(30,31)32/h2-8,13-14,16-17,20H,9-12H2,1H3,(H,34,35,36).

What are the key properties of 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile?

4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 595.67 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[4-(1-acetylpiperidin-4-yl)-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25099724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).