N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C24H23F3N6O2S2 — CID 137358267

About N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 137358267) has the molecular formula C24H23F3N6O2S2 and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• PubChem CID: 137358267
• Molecular Formula: C24H23F3N6O2S2
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.13
• IUPAC Name: N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
• InChI: InChI=1S/C24H23F3N6O2S2/c1-2-19(34)31-17-7-5-16(6-8-17)21(35)33-9-3-4-18(13-33)32-23-30-12-20(37-23)36-14-15-10-28-22(29-11-15)24(25,26)27/h2,5-8,10-12,18H,1,3-4,9,13-14H2,(H,30,32)(H,31,34)
• InChIKey: QNQVGWPXBWZBQX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 137358267) is N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1.

What is the InChIKey of N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is QNQVGWPXBWZBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2S2/c1-2-19(34)31-17-7-5-16(6-8-17)21(35)33-9-3-4-18(13-33)32-23-30-12-20(37-23)36-14-15-10-28-22(29-11-15)24(25,26)27/h2,5-8,10-12,18H,1,3-4,9,13-14H2,(H,30,32)(H,31,34).

What are the key properties of N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?

N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 548.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[5-[[2-(trifluoromethyl)pyrimidin-5-yl]methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 137358267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).