bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C96H84F6N20O4S4 — CID 161096078

About bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 161096078) has the molecular formula C96H84F6N20O4S4 and a molecular weight of 1824.12 g/mol. Its IUPAC name is bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 161096078
• Molecular Formula: C96H84F6N20O4S4
• Molecular Weight: 1824.12 g/mol
• Exact Mass: 1822.58
• IUPAC Name: bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2cc(-c3sc(N)nc3-c3ccncc3)ccc2F)cc1.Cc1ccc(NC(=O)Nc2cccc(-c3sc(N)nc3-c3ccncc3)c2F)cc1.Cc1ccc(NC(=O)Nc2cccc(-c3sc(N)nc3-c3ccncc3)c2F)cc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2sc(CCCN3CCCCC3)nc2-c2ccncc2)c1
• InChI: InChI=1S/C30H30F3N5OS.3C22H18FN5OS/c31-30(32,33)23-9-11-24(12-10-23)35-29(39)36-25-7-4-6-22(20-25)28-27(21-13-15-34-16-14-21)37-26(40-28)8-5-19-38-17-2-1-3-18-38;1-13-2-5-16(6-3-13)26-22(29)27-18-12-15(4-7-17(18)23)20-19(28-21(24)30-20)14-8-10-25-11-9-14;2*1-13-5-7-15(8-6-13)26-22(29)27-17-4-2-3-16(18(17)23)20-19(28-21(24)30-20)14-9-11-25-12-10-14/h4,6-7,9-16,20H,1-3,5,8,17-19H2,(H2,35,36,39);3*2-12H,1H3,(H2,24,28)(H2,26,27,29)
• InChIKey: UHURJPSBZAWJLR-UHFFFAOYSA-N
• XLogP: 24.59
• TPSA: 348.94 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1824.12
LogP ≤ 5	24.59
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 161096078) is bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cc(-c3sc(N)nc3-c3ccncc3)ccc2F)cc1.Cc1ccc(NC(=O)Nc2cccc(-c3sc(N)nc3-c3ccncc3)c2F)cc1.Cc1ccc(NC(=O)Nc2cccc(-c3sc(N)nc3-c3ccncc3)c2F)cc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cccc(-c2sc(CCCN3CCCCC3)nc2-c2ccncc2)c1.

What is the InChIKey of bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is UHURJPSBZAWJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5OS.3C22H18FN5OS/c31-30(32,33)23-9-11-24(12-10-23)35-29(39)36-25-7-4-6-22(20-25)28-27(21-13-15-34-16-14-21)37-26(40-28)8-5-19-38-17-2-1-3-18-38;1-13-2-5-16(6-3-13)26-22(29)27-18-12-15(4-7-17(18)23)20-19(28-21(24)30-20)14-8-10-25-11-9-14;2*1-13-5-7-15(8-6-13)26-22(29)27-17-4-2-3-16(18(17)23)20-19(28-21(24)30-20)14-9-11-25-12-10-14/h4,6-7,9-16,20H,1-3,5,8,17-19H2,(H2,35,36,39);3*2-12H,1H3,(H2,24,28)(H2,26,27,29).

What are the key properties of bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 1824.12 g/mol, XLogP of 24.59, 20 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[3-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea);1-[5-(2-amino-4-pyridin-4-yl-1,3-thiazol-5-yl)-2-fluorophenyl]-3-(4-methylphenyl)urea;1-[3-[2-(3-piperidin-1-ylpropyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 161096078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).