N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide

C48H48F3N11O5S2 — CID 164947896

About N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide

N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 164947896) has the molecular formula C48H48F3N11O5S2 and a molecular weight of 980.11 g/mol. Its IUPAC name is N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
• PubChem CID: 164947896
• Molecular Formula: C48H48F3N11O5S2
• Molecular Weight: 980.11 g/mol
• Exact Mass: 979.32
• IUPAC Name: N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
• SMILES: Cc1ccc(N)cc1Oc1ccc2nc(NC(=O)C3CC3)sc2n1.Cc1ccc(NC(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Oc1ccc2nc(NC(=O)C3CC3)sc2n1
• InChI: InChI=1S/C31H32F3N7O3S.C17H16N4O2S/c1-18-3-6-22(16-25(18)44-26-8-7-24-28(38-26)45-30(37-24)39-27(42)20-4-5-20)35-29(43)36-23-14-19(13-21(15-23)31(32,33)34)17-41-11-9-40(2)10-12-41;1-9-2-5-11(18)8-13(9)23-14-7-6-12-16(20-14)24-17(19-12)21-15(22)10-3-4-10/h3,6-8,13-16,20H,4-5,9-12,17H2,1-2H3,(H2,35,36,43)(H,37,39,42);2,5-8,10H,3-4,18H2,1H3,(H,19,21,22)
• InChIKey: ADBDMQDEHIVNGN-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 201.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.11
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide (CID 164947896) is N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide is Cc1ccc(N)cc1Oc1ccc2nc(NC(=O)C3CC3)sc2n1.Cc1ccc(NC(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Oc1ccc2nc(NC(=O)C3CC3)sc2n1.

What is the InChIKey of N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?

The InChIKey is ADBDMQDEHIVNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N7O3S.C17H16N4O2S/c1-18-3-6-22(16-25(18)44-26-8-7-24-28(38-26)45-30(37-24)39-27(42)20-4-5-20)35-29(43)36-23-14-19(13-21(15-23)31(32,33)34)17-41-11-9-40(2)10-12-41;1-9-2-5-11(18)8-13(9)23-14-7-6-12-16(20-14)24-17(19-12)21-15(22)10-3-4-10/h3,6-8,13-16,20H,4-5,9-12,17H2,1-2H3,(H2,35,36,43)(H,37,39,42);2,5-8,10H,3-4,18H2,1H3,(H,19,21,22).

What are the key properties of N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide?

N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 980.11 g/mol, XLogP of 10.27, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-amino-2-methylphenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;N-[5-[2-methyl-5-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 164947896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).