1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea

C93H92F3N25O10S4 — CID 158326404

About 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 158326404) has the molecular formula C93H92F3N25O10S4 and a molecular weight of 1905.19 g/mol. Its IUPAC name is 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 158326404
• Molecular Formula: C93H92F3N25O10S4
• Molecular Weight: 1905.19 g/mol
• Exact Mass: 1903.63
• IUPAC Name: 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3ccc(C(C)O)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3ccc(C(O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3nccc(C4CC(OC)C4)n3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3nccc(N4CCOCC4)n3)c2s1
• InChI: InChI=1S/C25H27N7O3S.C24H26N8O3S.C22H18F3N5O2S.C22H21N5O2S/c1-4-26-24(34)32-25-31-20-10-14(16-11-28-22(13(2)33)29-12-16)9-18(21(20)36-25)23-27-6-5-19(30-23)15-7-17(8-15)35-3;1-3-25-23(34)31-24-29-18-11-15(16-12-27-21(14(2)33)28-13-16)10-17(20(18)36-24)22-26-5-4-19(30-22)32-6-8-35-9-7-32;1-2-26-20(32)30-21-29-17-10-13(9-14(18(17)33-21)15-5-3-4-8-27-15)12-6-7-16(28-11-12)19(31)22(23,24)25;1-3-23-21(29)27-22-26-19-11-15(14-7-8-17(13(2)28)25-12-14)10-16(20(19)30-22)18-6-4-5-9-24-18/h5-6,9-13,15,17,33H,4,7-8H2,1-3H3,(H2,26,31,32,34);4-5,10-14,33H,3,6-9H2,1-2H3,(H2,25,29,31,34);3-11,19,31H,2H2,1H3,(H2,26,29,30,32);4-13,28H,3H2,1-2H3,(H2,23,26,27,29)
• InChIKey: GPLPXOLLDJCDIO-UHFFFAOYSA-N
• XLogP: 17.31
• TPSA: 473.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1905.19
LogP ≤ 5	17.31
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 158326404) is 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3ccc(C(C)O)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3ccc(C(O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3nccc(C4CC(OC)C4)n3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3nccc(N4CCOCC4)n3)c2s1.

What is the InChIKey of 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is GPLPXOLLDJCDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S.C24H26N8O3S.C22H18F3N5O2S.C22H21N5O2S/c1-4-26-24(34)32-25-31-20-10-14(16-11-28-22(13(2)33)29-12-16)9-18(21(20)36-25)23-27-6-5-19(30-23)15-7-17(8-15)35-3;1-3-25-23(34)31-24-29-18-11-15(16-12-27-21(14(2)33)28-13-16)10-17(20(18)36-24)22-26-5-4-19(30-22)32-6-8-35-9-7-32;1-2-26-20(32)30-21-29-17-10-13(9-14(18(17)33-21)15-5-3-4-8-27-15)12-6-7-16(28-11-12)19(31)22(23,24)25;1-3-23-21(29)27-22-26-19-11-15(14-7-8-17(13(2)28)25-12-14)10-16(20(19)30-22)18-6-4-5-9-24-18/h5-6,9-13,15,17,33H,4,7-8H2,1-3H3,(H2,26,31,32,34);4-5,10-14,33H,3,6-9H2,1-2H3,(H2,25,29,31,34);3-11,19,31H,2H2,1H3,(H2,26,29,30,32);4-13,28H,3H2,1-2H3,(H2,23,26,27,29).

What are the key properties of 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea?

1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 1905.19 g/mol, XLogP of 17.31, 23 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[6-(1-hydroxyethyl)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(3-methoxycyclobutyl)pyrimidin-2-yl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(4-morpholin-4-ylpyrimidin-2-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[7-pyridin-2-yl-5-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 158326404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).