3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one

C27H26ClF3N4O2S — CID 173048289

About 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one

3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one (PubChem CID 173048289) has the molecular formula C27H26ClF3N4O2S and a molecular weight of 563.05 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one
• PubChem CID: 173048289
• Molecular Formula: C27H26ClF3N4O2S
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.14
• IUPAC Name: 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one
• SMILES: NCC1CCC(Cn2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)CC1
• InChI: InChI=1S/C27H26ClF3N4O2S/c28-20-7-5-18(22(11-20)27(29,30)31)10-21(17-6-8-23-19(9-17)13-33-34-23)24-25(36)35(26(37)38-24)14-16-3-1-15(12-32)2-4-16/h5-9,11,13,15-16,36H,1-4,10,12,14,32H2
• InChIKey: JPVZIVWWNNFBIK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 92.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one?

The IUPAC name of 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one (CID 173048289) is 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one.

What is the SMILES notation for 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one?

The canonical SMILES for 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one is NCC1CCC(Cn2c(O)c(C(Cc3ccc(Cl)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)sc2=O)CC1.

What is the InChIKey of 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one?

The InChIKey is JPVZIVWWNNFBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O2S/c28-20-7-5-18(22(11-20)27(29,30)31)10-21(17-6-8-23-19(9-17)13-33-34-23)24-25(36)35(26(37)38-24)14-16-3-1-15(12-32)2-4-16/h5-9,11,13,15-16,36H,1-4,10,12,14,32H2.

What are the key properties of 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one?

3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one has a molecular weight of 563.05 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(aminomethyl)cyclohexyl]methyl]-5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-one is sourced from PubChem (CID 173048289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).