5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate

C65H66F6N14O6S2 — CID 165054553

About 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate

5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate (PubChem CID 165054553) has the molecular formula C65H66F6N14O6S2 and a molecular weight of 1317.46 g/mol. Its IUPAC name is 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate.

Molecular Properties

• Compound Name: 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate
• PubChem CID: 165054553
• Molecular Formula: C65H66F6N14O6S2
• Molecular Weight: 1317.46 g/mol
• Exact Mass: 1316.46
• IUPAC Name: 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate
• SMILES: CCN1CCN(Cc2ccc(OC#N)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)N3Cc4ccc(Oc5ccc6nc(NC(=O)C7CC7)sc6n5)cc4C3)cc2C(F)(F)F)CC1.O=C(Nc1nc2ccc(Oc3ccc4c(c3)CNC4)nc2s1)C1CC1
• InChI: InChI=1S/C32H32F3N7O3S.C18H16N4O2S.C15H18F3N3O/c1-40-10-12-41(13-11-40)16-21-4-6-23(15-25(21)32(33,34)35)36-31(44)42-17-20-5-7-24(14-22(20)18-42)45-27-9-8-26-29(38-27)46-30(37-26)39-28(43)19-2-3-19;23-16(10-1-2-10)22-18-20-14-5-6-15(21-17(14)25-18)24-13-4-3-11-8-19-9-12(11)7-13;1-2-20-5-7-21(8-6-20)10-12-3-4-13(22-11-19)9-14(12)15(16,17)18/h4-9,14-15,19H,2-3,10-13,16-18H2,1H3,(H,36,44)(H,37,39,43);3-7,10,19H,1-2,8-9H2,(H,20,22,23);3-4,9H,2,5-8,10H2,1H3
• InChIKey: QEVGXZZVVMILQV-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 218.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.46
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate?

The IUPAC name of 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate (CID 165054553) is 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate.

What is the SMILES notation for 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate?

The canonical SMILES for 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate is CCN1CCN(Cc2ccc(OC#N)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)N3Cc4ccc(Oc5ccc6nc(NC(=O)C7CC7)sc6n5)cc4C3)cc2C(F)(F)F)CC1.O=C(Nc1nc2ccc(Oc3ccc4c(c3)CNC4)nc2s1)C1CC1.

What is the InChIKey of 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate?

The InChIKey is QEVGXZZVVMILQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N7O3S.C18H16N4O2S.C15H18F3N3O/c1-40-10-12-41(13-11-40)16-21-4-6-23(15-25(21)32(33,34)35)36-31(44)42-17-20-5-7-24(14-22(20)18-42)45-27-9-8-26-29(38-27)46-30(37-26)39-28(43)19-2-3-19;23-16(10-1-2-10)22-18-20-14-5-6-15(21-17(14)25-18)24-13-4-3-11-8-19-9-12(11)7-13;1-2-20-5-7-21(8-6-20)10-12-3-4-13(22-11-19)9-14(12)15(16,17)18/h4-9,14-15,19H,2-3,10-13,16-18H2,1H3,(H,36,44)(H,37,39,43);3-7,10,19H,1-2,8-9H2,(H,20,22,23);3-4,9H,2,5-8,10H2,1H3.

What are the key properties of 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate?

5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate has a molecular weight of 1317.46 g/mol, XLogP of 12.28, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-2-carboxamide;N-[5-(2,3-dihydro-1H-isoindol-5-yloxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide;[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] cyanate is sourced from PubChem (CID 165054553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).