1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C119H120F5N33O13S6 — CID 160609637

About 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 160609637) has the molecular formula C119H120F5N33O13S6 and a molecular weight of 2507.88 g/mol. Its IUPAC name is 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 160609637
• Molecular Formula: C119H120F5N33O13S6
• Molecular Weight: 2507.88 g/mol
• Exact Mass: 2505.80
• IUPAC Name: 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CNCCN)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(O)C(F)F)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCN(C)CC4)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCSCC4)nc3)cc(-c3ccccn3)c2s1
• InChI: InChI=1S/C26H30N8O3S.C25H27N7O2S.C24H24N6O2S2.C22H19F3N6O3S.C22H20F2N6O3S/c1-4-29-24(36)34-25-33-20-12-16(11-18(22(20)38-25)19-7-5-6-9-30-19)17-13-31-23(32-14-17)26(2,3)37-21(35)15-28-10-8-27;1-3-26-23(33)31-24-30-20-13-16(12-18(21(20)35-24)19-6-4-5-9-27-19)17-14-28-22(29-15-17)25(34)7-10-32(2)11-8-25;1-2-25-22(31)30-23-29-19-12-15(11-17(20(19)34-23)18-5-3-4-8-26-18)16-13-27-21(28-14-16)24(32)6-9-33-10-7-24;1-2-26-20(34)31-21-30-15-8-11(7-13(17(15)35-21)14-5-3-4-6-27-14)12-9-28-19(29-10-12)16(32)18(33)22(23,24)25;1-2-25-21(33)30-22-29-15-8-11(7-13(18(15)34-22)14-5-3-4-6-26-14)12-9-27-20(28-10-12)17(32)16(31)19(23)24/h5-7,9,11-14,28H,4,8,10,15,27H2,1-3H3,(H2,29,33,34,36);4-6,9,12-15,34H,3,7-8,10-11H2,1-2H3,(H2,26,30,31,33);3-5,8,11-14,32H,2,6-7,9-10H2,1H3,(H2,25,29,30,31);3-10,16,18,32-33H,2H2,1H3,(H2,26,30,31,34);3-10,16-17,19,31-32H,2H2,1H3,(H2,25,29,30,33)
• InChIKey: RFIPMHQSRNEWTE-UHFFFAOYSA-N
• XLogP: 19.35
• TPSA: 652.42 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 42
• Rotatable Bonds: 33
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2507.88
LogP ≤ 5	19.35
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 160609637) is 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)OC(=O)CNCCN)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(O)C(F)F)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCN(C)CC4)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CCSCC4)nc3)cc(-c3ccccn3)c2s1.

What is the InChIKey of 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is RFIPMHQSRNEWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3S.C25H27N7O2S.C24H24N6O2S2.C22H19F3N6O3S.C22H20F2N6O3S/c1-4-29-24(36)34-25-33-20-12-16(11-18(22(20)38-25)19-7-5-6-9-30-19)17-13-31-23(32-14-17)26(2,3)37-21(35)15-28-10-8-27;1-3-26-23(33)31-24-30-20-13-16(12-18(21(20)35-24)19-6-4-5-9-27-19)17-14-28-22(29-15-17)25(34)7-10-32(2)11-8-25;1-2-25-22(31)30-23-29-19-12-15(11-17(20(19)34-23)18-5-3-4-8-26-18)16-13-27-21(28-14-16)24(32)6-9-33-10-7-24;1-2-26-20(34)31-21-30-15-8-11(7-13(17(15)35-21)14-5-3-4-6-27-14)12-9-28-19(29-10-12)16(32)18(33)22(23,24)25;1-2-25-21(33)30-22-29-15-8-11(7-13(18(15)34-22)14-5-3-4-6-26-14)12-9-27-20(28-10-12)17(32)16(31)19(23)24/h5-7,9,11-14,28H,4,8,10,15,27H2,1-3H3,(H2,29,33,34,36);4-6,9,12-15,34H,3,7-8,10-11H2,1-2H3,(H2,26,30,31,33);3-5,8,11-14,32H,2,6-7,9-10H2,1H3,(H2,25,29,30,31);3-10,16,18,32-33H,2H2,1H3,(H2,26,30,31,34);3-10,16-17,19,31-32H,2H2,1H3,(H2,25,29,30,33).

What are the key properties of 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?

1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 2507.88 g/mol, XLogP of 19.35, 33 rotatable bonds, 18 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(3,3-difluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl 2-(2-aminoethylamino)acetate;1-ethyl-3-[5-[2-(4-hydroxy-1-methylpiperidin-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(4-hydroxythian-4-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[2-(3,3,3-trifluoro-1,2-dihydroxypropyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 160609637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).