N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide

C22H29F3N8O3S — CID 155270479

About N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide

N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide (PubChem CID 155270479) has the molecular formula C22H29F3N8O3S and a molecular weight of 542.59 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide
• PubChem CID: 155270479
• Molecular Formula: C22H29F3N8O3S
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.20
• IUPAC Name: N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide
• SMILES: CN1CCC(NC(=O)c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)cs2)CC1
• InChI: InChI=1S/C22H29F3N8O3S/c1-32-9-4-14(5-10-32)28-18(34)19-29-16(13-37-19)30-20-27-12-15(22(23,24)25)17(31-20)26-6-2-7-33-8-3-11-36-21(33)35/h12-14H,2-11H2,1H3,(H,28,34)(H2,26,27,30,31)
• InChIKey: ATJSDFLBIPVENQ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide?

The IUPAC name of N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide (CID 155270479) is N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide is CN1CCC(NC(=O)c2nc(Nc3ncc(C(F)(F)F)c(NCCCN4CCCOC4=O)n3)cs2)CC1.

What is the InChIKey of N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide?

The InChIKey is ATJSDFLBIPVENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N8O3S/c1-32-9-4-14(5-10-32)28-18(34)19-29-16(13-37-19)30-20-27-12-15(22(23,24)25)17(31-20)26-6-2-7-33-8-3-11-36-21(33)35/h12-14H,2-11H2,1H3,(H,28,34)(H2,26,27,30,31).

What are the key properties of N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide?

N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide has a molecular weight of 542.59 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpiperidin-4-yl)-4-[[4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 155270479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).