(4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone

C21H21F3N6OS2 — CID 137358298

About (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone

(4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 137358298) has the molecular formula C21H21F3N6OS2 and a molecular weight of 494.57 g/mol. Its IUPAC name is (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 137358298
• Molecular Formula: C21H21F3N6OS2
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.12
• IUPAC Name: (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
• SMILES: Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
• InChI: InChI=1S/C21H21F3N6OS2/c22-21(23,24)19-26-8-13(9-27-19)12-32-17-10-28-20(33-17)29-16-2-1-7-30(11-16)18(31)14-3-5-15(25)6-4-14/h3-6,8-10,16H,1-2,7,11-12,25H2,(H,28,29)
• InChIKey: VIRYGIDBUKJIAM-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (CID 137358298) is (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone is Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1.

What is the InChIKey of (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?

The InChIKey is VIRYGIDBUKJIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6OS2/c22-21(23,24)19-26-8-13(9-27-19)12-32-17-10-28-20(33-17)29-16-2-1-7-30(11-16)18(31)14-3-5-15(25)6-4-14/h3-6,8-10,16H,1-2,7,11-12,25H2,(H,28,29).

What are the key properties of (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?

(4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 494.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 137358298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).