1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea

C100H109F2N27O9S4 — CID 161461473

About 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea

1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 161461473) has the molecular formula C100H109F2N27O9S4 and a molecular weight of 1999.42 g/mol. Its IUPAC name is 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 161461473
• Molecular Formula: C100H109F2N27O9S4
• Molecular Weight: 1999.42 g/mol
• Exact Mass: 1997.78
• IUPAC Name: 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(F)(F)CC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCN(C)CC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(O)CO)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3ccc(C)cn3)c2s1
• InChI: InChI=1S/C28H31F2N7O2S.C28H34N8O2S.C22H22N6O3S.C22H22N6O2S/c1-4-31-25(38)36-26-35-22-13-18(19-14-33-24(34-15-19)27(2,3)39)12-20(23(22)40-26)21-11-17(5-8-32-21)16-37-9-6-28(29,30)7-10-37;1-5-29-26(37)34-27-33-23-14-19(20-15-31-25(32-16-20)28(2,3)38)13-21(24(23)39-27)22-12-18(6-7-30-22)17-36-10-8-35(4)9-11-36;1-3-23-20(30)28-21-27-17-9-13(14-10-25-19(26-11-14)22(2,31)12-29)8-15(18(17)32-21)16-6-4-5-7-24-16;1-4-23-21(30)28-22-27-18-8-14(15-10-25-20(13(3)29)26-11-15)7-16(19(18)31-22)17-6-5-12(2)9-24-17/h5,8,11-15,39H,4,6-7,9-10,16H2,1-3H3,(H2,31,35,36,38);6-7,12-16,38H,5,8-11,17H2,1-4H3,(H2,29,33,34,37);4-11,29,31H,3,12H2,1-2H3,(H2,23,27,28,30);5-11,13,29H,4H2,1-3H3,(H2,23,27,28,30)
• InChIKey: WBWJQQIOXAMSMW-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 481.63 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1999.42
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 161461473) is 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCC(F)(F)CC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCN(C)CC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(O)CO)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3ccc(C)cn3)c2s1.

What is the InChIKey of 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is WBWJQQIOXAMSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O2S.C28H34N8O2S.C22H22N6O3S.C22H22N6O2S/c1-4-31-25(38)36-26-35-22-13-18(19-14-33-24(34-15-19)27(2,3)39)12-20(23(22)40-26)21-11-17(5-8-32-21)16-37-9-6-28(29,30)7-10-37;1-5-29-26(37)34-27-33-23-14-19(20-15-31-25(32-16-20)28(2,3)38)13-21(24(23)39-27)22-12-18(6-7-30-22)17-36-10-8-35(4)9-11-36;1-3-23-20(30)28-21-27-17-9-13(14-10-25-19(26-11-14)22(2,31)12-29)8-15(18(17)32-21)16-6-4-5-7-24-16;1-4-23-21(30)28-22-27-18-8-14(15-10-25-20(13(3)29)26-11-15)7-16(19(18)31-22)17-6-5-12(2)9-24-17/h5,8,11-15,39H,4,6-7,9-10,16H2,1-3H3,(H2,31,35,36,38);6-7,12-16,38H,5,8-11,17H2,1-4H3,(H2,29,33,34,37);4-11,29,31H,3,12H2,1-2H3,(H2,23,27,28,30);5-11,13,29H,4H2,1-3H3,(H2,23,27,28,30).

What are the key properties of 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 1999.42 g/mol, XLogP of 16.82, 25 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea;1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-(5-methyl-2-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 161461473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).