N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide

C22H27F3N8O3S — CID 134443196

About N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide

N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 134443196) has the molecular formula C22H27F3N8O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide
• PubChem CID: 134443196
• Molecular Formula: C22H27F3N8O3S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.19
• IUPAC Name: N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide
• SMILES: CN1CCN(C(=O)C/N=C/c2cc(NC(=O)c3csc(NC4CNC4)n3)c(OC(F)(F)F)cc2N)CC1
• InChI: InChI=1S/C22H27F3N8O3S/c1-32-2-4-33(5-3-32)19(34)11-27-8-13-6-16(18(7-15(13)26)36-22(23,24)25)30-20(35)17-12-37-21(31-17)29-14-9-28-10-14/h6-8,12,14,28H,2-5,9-11,26H2,1H3,(H,29,31)(H,30,35)/b27-8+
• InChIKey: NECHMXFCENILHK-FLUNURKVSA-N
• XLogP: 1.45
• TPSA: 137.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide (CID 134443196) is N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide is CN1CCN(C(=O)C/N=C/c2cc(NC(=O)c3csc(NC4CNC4)n3)c(OC(F)(F)F)cc2N)CC1.

What is the InChIKey of N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide?

The InChIKey is NECHMXFCENILHK-FLUNURKVSA-N. The full InChI is InChI=1S/C22H27F3N8O3S/c1-32-2-4-33(5-3-32)19(34)11-27-8-13-6-16(18(7-15(13)26)36-22(23,24)25)30-20(35)17-12-37-21(31-17)29-14-9-28-10-14/h6-8,12,14,28H,2-5,9-11,26H2,1H3,(H,29,31)(H,30,35)/b27-8+.

What are the key properties of N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide?

N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 1.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 134443196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).