4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile

C32H31N5OS2 — CID 163624270

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

4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile (PubChem CID 163624270) has the molecular formula C32H31N5OS2 and a molecular weight of 565.77 g/mol. Its IUPAC name is 4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile
• PubChem CID: 163624270
• Molecular Formula: C32H31N5OS2
• Molecular Weight: 565.77 g/mol
• Exact Mass: 565.20
• IUPAC Name: 4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile
• SMILES: CC(=C1CC1)N1CCC(Cc2csc(Nc3ncc(Sc4ccc(C#N)cc4)cc3Oc3ccccc3)n2)CC1
• InChI: InChI=1S/C32H31N5OS2/c1-22(25-9-10-25)37-15-13-23(14-16-37)17-26-21-39-32(35-26)36-31-30(38-27-5-3-2-4-6-27)18-29(20-34-31)40-28-11-7-24(19-33)8-12-28/h2-8,11-12,18,20-21,23H,9-10,13-17H2,1H3,(H,34,35,36)
• InChIKey: HQSZWAVZQXEJDQ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 74.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.77
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile (CID 163624270) is 4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile.

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

The canonical SMILES for 4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile is CC(=C1CC1)N1CCC(Cc2csc(Nc3ncc(Sc4ccc(C#N)cc4)cc3Oc3ccccc3)n2)CC1.

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

The InChIKey is HQSZWAVZQXEJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5OS2/c1-22(25-9-10-25)37-15-13-23(14-16-37)17-26-21-39-32(35-26)36-31-30(38-27-5-3-2-4-6-27)18-29(20-34-31)40-28-11-7-24(19-33)8-12-28/h2-8,11-12,18,20-21,23H,9-10,13-17H2,1H3,(H,34,35,36).

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

4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile has a molecular weight of 565.77 g/mol, XLogP of 8.42, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[4-[[1-(1-cyclopropylideneethyl)piperidin-4-yl]methyl]-1,3-thiazol-2-yl]amino]-5-phenoxy-3-pyridinyl]sulfanyl]benzonitrile is sourced from PubChem (CID 163624270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).