1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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

C124H125F3N32O20S5 — CID 158456851

About 1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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 158456851) has the molecular formula C124H125F3N32O20S5 and a molecular weight of 2600.90 g/mol. Its IUPAC name is 1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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: 158456851
• Molecular Formula: C124H125F3N32O20S5
• Molecular Weight: 2600.90 g/mol
• Exact Mass: 2598.83
• IUPAC Name: 1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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)[C@H](C)N)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(O)CO)nc3)cc(-c3cc(CN4CCOCC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](C)OC(=O)CCC(=O)O)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc([C@H](C)OC(=O)CCC(=O)O)nc3)cc(-c3ccccn3)c2s1
• InChI: InChI=1S/C27H31N7O4S.C25H27N7O3S.2C25H24N6O5S.C22H19F3N6O3S/c1-3-28-25(36)33-26-32-22-12-18(19-13-30-24(31-14-19)27(2,37)16-35)11-20(23(22)39-26)21-10-17(4-5-29-21)15-34-6-8-38-9-7-34;1-5-27-23(34)32-24-31-19-11-15(10-17(20(19)36-24)18-8-6-7-9-28-18)16-12-29-22(30-13-16)25(3,4)35-21(33)14(2)26;2*1-3-26-24(35)31-25-30-19-11-15(10-17(22(19)37-25)18-6-4-5-9-27-18)16-12-28-23(29-13-16)14(2)36-21(34)8-7-20(32)33;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/h4-5,10-14,35,37H,3,6-9,15-16H2,1-2H3,(H2,28,32,33,36);6-14H,5,26H2,1-4H3,(H2,27,31,32,34);2*4-6,9-14H,3,7-8H2,1-2H3,(H,32,33)(H2,26,30,31,35);3-10,16,18,32-33H,2H2,1H3,(H2,26,30,31,34)/t;3*14-;/m.010./s1
• InChIKey: HERGJQOHMUWPTJ-MJZCCCEOSA-N
• XLogP: 19.84
• TPSA: 736.36 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 45
• Rotatable Bonds: 39
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2600.90
LogP ≤ 5	19.84
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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 158456851) is 1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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)[C@H](C)N)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(O)CO)nc3)cc(-c3cc(CN4CCOCC4)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(O)C(F)(F)F)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](C)OC(=O)CCC(=O)O)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc([C@H](C)OC(=O)CCC(=O)O)nc3)cc(-c3ccccn3)c2s1.

What is the InChIKey of 1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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 HERGJQOHMUWPTJ-MJZCCCEOSA-N. The full InChI is InChI=1S/C27H31N7O4S.C25H27N7O3S.2C25H24N6O5S.C22H19F3N6O3S/c1-3-28-25(36)33-26-32-22-12-18(19-13-30-24(31-14-19)27(2,37)16-35)11-20(23(22)39-26)21-10-17(4-5-29-21)15-34-6-8-38-9-7-34;1-5-27-23(34)32-24-31-19-11-15(10-17(20(19)36-24)18-8-6-7-9-28-18)16-12-29-22(30-13-16)25(3,4)35-21(33)14(2)26;2*1-3-26-24(35)31-25-30-19-11-15(10-17(22(19)37-25)18-6-4-5-9-27-18)16-12-28-23(29-13-16)14(2)36-21(34)8-7-20(32)33;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/h4-5,10-14,35,37H,3,6-9,15-16H2,1-2H3,(H2,28,32,33,36);6-14H,5,26H2,1-4H3,(H2,27,31,32,34);2*4-6,9-14H,3,7-8H2,1-2H3,(H,32,33)(H2,26,30,31,35);3-10,16,18,32-33H,2H2,1H3,(H2,26,30,31,34)/t;3*14-;/m.010./s1.

What are the key properties of 1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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 2600.90 g/mol, XLogP of 19.84, 39 rotatable bonds, 17 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(1,2-dihydroxypropan-2-yl)pyrimidin-5-yl]-7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]-3-ethylurea;4-[(1S)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;4-[(1R)-1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethoxy]-4-oxobutanoic acid;2-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]propan-2-yl (2S)-2-aminopropanoate;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 158456851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).