1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C114H117Cl2F5N24O7S4 — CID 158843002

About 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 158843002) has the molecular formula C114H117Cl2F5N24O7S4 and a molecular weight of 2229.51 g/mol. Its IUPAC name is 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 158843002
• Molecular Formula: C114H117Cl2F5N24O7S4
• Molecular Weight: 2229.51 g/mol
• Exact Mass: 2226.77
• IUPAC Name: 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2cccc(-c3sc(C(C)(C)C)nc3-c3ccnc(NCCN4CCCC4)c3)c2)cc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(-c2sc(NCCN3CCOCC3)nc2-c2ccncc2)ccc1F.O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2sc(NCCN3CCOCC3)nc2-c2ccncc2)ccc1F.O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2sc(NCCN3CCOCC3)nc2-c2ccncc2)c1
• InChI: InChI=1S/C32H38N6OS.C28H26F4N6O2S.C27H26ClFN6O2S.C27H27ClN6O2S/c1-22-10-12-25(13-11-22)35-31(39)36-26-9-7-8-24(20-26)29-28(37-30(40-29)32(2,3)4)23-14-15-33-27(21-23)34-16-19-38-17-5-6-18-38;29-22-6-1-19(17-23(22)36-26(39)35-21-4-2-20(3-5-21)28(30,31)32)25-24(18-7-9-33-10-8-18)37-27(41-25)34-11-12-38-13-15-40-16-14-38;28-20-2-4-21(5-3-20)32-26(36)33-23-17-19(1-6-22(23)29)25-24(18-7-9-30-10-8-18)34-27(38-25)31-11-12-35-13-15-37-16-14-35;28-21-4-6-22(7-5-21)31-26(35)32-23-3-1-2-20(18-23)25-24(19-8-10-29-11-9-19)33-27(37-25)30-12-13-34-14-16-36-17-15-34/h7-15,20-21H,5-6,16-19H2,1-4H3,(H,33,34)(H2,35,36,39);1-10,17H,11-16H2,(H,34,37)(H2,35,36,39);1-10,17H,11-16H2,(H,31,34)(H2,32,33,36);1-11,18H,12-17H2,(H,30,33)(H2,31,32,35)
• InChIKey: IYMFFGRUFIUTRC-UHFFFAOYSA-N
• XLogP: 26.01
• TPSA: 356.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.51
LogP ≤ 5	26.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 158843002) is 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(-c3sc(C(C)(C)C)nc3-c3ccnc(NCCN4CCCC4)c3)c2)cc1.O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(-c2sc(NCCN3CCOCC3)nc2-c2ccncc2)ccc1F.O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2sc(NCCN3CCOCC3)nc2-c2ccncc2)ccc1F.O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2sc(NCCN3CCOCC3)nc2-c2ccncc2)c1.

What is the InChIKey of 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is IYMFFGRUFIUTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6OS.C28H26F4N6O2S.C27H26ClFN6O2S.C27H27ClN6O2S/c1-22-10-12-25(13-11-22)35-31(39)36-26-9-7-8-24(20-26)29-28(37-30(40-29)32(2,3)4)23-14-15-33-27(21-23)34-16-19-38-17-5-6-18-38;29-22-6-1-19(17-23(22)36-26(39)35-21-4-2-20(3-5-21)28(30,31)32)25-24(18-7-9-33-10-8-18)37-27(41-25)34-11-12-38-13-15-40-16-14-38;28-20-2-4-21(5-3-20)32-26(36)33-23-17-19(1-6-22(23)29)25-24(18-7-9-30-10-8-18)34-27(38-25)31-11-12-35-13-15-37-16-14-35;28-21-4-6-22(7-5-21)31-26(35)32-23-3-1-2-20(18-23)25-24(19-8-10-29-11-9-19)33-27(37-25)30-12-13-34-14-16-36-17-15-34/h7-15,20-21H,5-6,16-19H2,1-4H3,(H,33,34)(H2,35,36,39);1-10,17H,11-16H2,(H,34,37)(H2,35,36,39);1-10,17H,11-16H2,(H,31,34)(H2,32,33,36);1-11,18H,12-17H2,(H,30,33)(H2,31,32,35).

What are the key properties of 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 2229.51 g/mol, XLogP of 26.01, 32 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-tert-butyl-4-[2-(2-pyrrolidin-1-ylethylamino)-4-pyridinyl]-1,3-thiazol-5-yl]phenyl]-3-(4-methylphenyl)urea;1-(4-chlorophenyl)-3-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-(4-chlorophenyl)-3-[3-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]urea;1-[2-fluoro-5-[2-(2-morpholin-4-ylethylamino)-4-pyridin-4-yl-1,3-thiazol-5-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158843002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).