1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea

C99H107F2N27O11S4 — CID 159083541

About 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea

1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 159083541) has the molecular formula C99H107F2N27O11S4 and a molecular weight of 2017.39 g/mol. Its IUPAC name is 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea
• PubChem CID: 159083541
• Molecular Formula: C99H107F2N27O11S4
• Molecular Weight: 2017.39 g/mol
• Exact Mass: 2015.75
• IUPAC Name: 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCCC(F)(F)C4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(OCCCN4CCOCC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cnccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CO)nc3)cc(-c3ccccn3)c2s1
• InChI: InChI=1S/C29H35N7O4S.C28H31F2N7O2S.C21H21N7O2S.C21H20N6O3S/c1-4-30-27(37)35-28-34-24-15-19(20-17-32-26(33-18-20)29(2,3)38)14-22(25(24)41-28)23-16-21(6-7-31-23)40-11-5-8-36-9-12-39-13-10-36;1-4-31-25(38)36-26-35-22-12-18(19-13-33-24(34-14-19)27(2,3)39)11-20(23(22)40-26)21-10-17(6-8-32-21)15-37-9-5-7-28(29,30)16-37;1-4-23-19(29)28-20-27-15-8-12(13-9-25-18(26-10-13)21(2,3)30)7-14(17(15)31-20)16-11-22-5-6-24-16;1-2-22-20(30)27-21-26-16-8-12(13-9-24-19(25-10-13)17(29)11-28)7-14(18(16)31-21)15-5-3-4-6-23-15/h6-7,14-18,38H,4-5,8-13H2,1-3H3,(H2,30,34,35,37);6,8,10-14,39H,4-5,7,9,15-16H2,1-3H3,(H2,31,35,36,38);5-11,30H,4H2,1-3H3,(H2,23,27,28,29);3-10,17,28-29H,2,11H2,1H3,(H2,22,26,27,30)
• InChIKey: KBDRXRCFPIHSNR-UHFFFAOYSA-N
• XLogP: 16.26
• TPSA: 509.74 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2017.39
LogP ≤ 5	16.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea (CID 159083541) is 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(CN4CCCC(F)(F)C4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cc(OCCCN4CCOCC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3cnccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CO)nc3)cc(-c3ccccn3)c2s1.

What is the InChIKey of 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea?

The InChIKey is KBDRXRCFPIHSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4S.C28H31F2N7O2S.C21H21N7O2S.C21H20N6O3S/c1-4-30-27(37)35-28-34-24-15-19(20-17-32-26(33-18-20)29(2,3)38)14-22(25(24)41-28)23-16-21(6-7-31-23)40-11-5-8-36-9-12-39-13-10-36;1-4-31-25(38)36-26-35-22-12-18(19-13-33-24(34-14-19)27(2,3)39)11-20(23(22)40-26)21-10-17(6-8-32-21)15-37-9-5-7-28(29,30)16-37;1-4-23-19(29)28-20-27-15-8-12(13-9-25-18(26-10-13)21(2,3)30)7-14(17(15)31-20)16-11-22-5-6-24-16;1-2-22-20(30)27-21-26-16-8-12(13-9-24-19(25-10-13)17(29)11-28)7-14(18(16)31-21)15-5-3-4-6-23-15/h6-7,14-18,38H,4-5,8-13H2,1-3H3,(H2,30,34,35,37);6,8,10-14,39H,4-5,7,9,15-16H2,1-3H3,(H2,31,35,36,38);5-11,30H,4H2,1-3H3,(H2,23,27,28,29);3-10,17,28-29H,2,11H2,1H3,(H2,22,26,27,30).

What are the key properties of 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea?

1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 2017.39 g/mol, XLogP of 16.26, 28 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[(3,3-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-dihydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]-3-ethylurea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(3-morpholin-4-ylpropoxy)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-7-pyrazin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 159083541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).