1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C94H98N26O10S6 — CID 161053819

About 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 161053819) has the molecular formula C94H98N26O10S6 and a molecular weight of 1944.39 g/mol. Its IUPAC name is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
• PubChem CID: 161053819
• Molecular Formula: C94H98N26O10S6
• Molecular Weight: 1944.39 g/mol
• Exact Mass: 1942.63
• IUPAC Name: 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3cc(CS(C)=O)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3cc(CSC)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)OC(=O)N4CCN(C)CC4)nc3)cc(-c3ccccn3)c2s1
• InChI: InChI=1S/C27H30N8O3S.C23H24N6O3S2.C23H24N6O2S2.C21H20N6O2S/c1-4-28-25(36)33-26-32-22-14-18(13-20(23(22)39-26)21-7-5-6-8-29-21)19-15-30-24(31-16-19)17(2)38-27(37)35-11-9-34(3)10-12-35;1-4-24-22(31)29-23-28-19-9-15(16-10-26-21(13(2)30)27-11-16)8-17(20(19)33-23)18-7-14(5-6-25-18)12-34(3)32;1-4-24-22(31)29-23-28-19-9-15(16-10-26-21(13(2)30)27-11-16)8-17(20(19)33-23)18-7-14(12-32-3)5-6-25-18;1-3-22-20(29)27-21-26-17-9-13(14-10-24-19(12(2)28)25-11-14)8-15(18(17)30-21)16-6-4-5-7-23-16/h5-8,13-17H,4,9-12H2,1-3H3,(H2,28,32,33,36);5-11,13,30H,4,12H2,1-3H3,(H2,24,28,29,31);5-11,13,30H,4,12H2,1-3H3,(H2,24,28,29,31);4-12,28H,3H2,1-2H3,(H2,22,26,27,29)
• InChIKey: UCMFGZZVXUILJO-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 481.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1944.39
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 161053819) is 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3cc(CS(C)=O)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3cc(CSC)ccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)O)nc3)cc(-c3ccccn3)c2s1.CCNC(=O)Nc1nc2cc(-c3cnc(C(C)OC(=O)N4CCN(C)CC4)nc3)cc(-c3ccccn3)c2s1.

What is the InChIKey of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

The InChIKey is UCMFGZZVXUILJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3S.C23H24N6O3S2.C23H24N6O2S2.C21H20N6O2S/c1-4-28-25(36)33-26-32-22-14-18(13-20(23(22)39-26)21-7-5-6-8-29-21)19-15-30-24(31-16-19)17(2)38-27(37)35-11-9-34(3)10-12-35;1-4-24-22(31)29-23-28-19-9-15(16-10-26-21(13(2)30)27-11-16)8-17(20(19)33-23)18-7-14(5-6-25-18)12-34(3)32;1-4-24-22(31)29-23-28-19-9-15(16-10-26-21(13(2)30)27-11-16)8-17(20(19)33-23)18-7-14(12-32-3)5-6-25-18;1-3-22-20(29)27-21-26-17-9-13(14-10-24-19(12(2)28)25-11-14)8-15(18(17)30-21)16-6-4-5-7-23-16/h5-8,13-17H,4,9-12H2,1-3H3,(H2,28,32,33,36);5-11,13,30H,4,12H2,1-3H3,(H2,24,28,29,31);5-11,13,30H,4,12H2,1-3H3,(H2,24,28,29,31);4-12,28H,3H2,1-2H3,(H2,22,26,27,29).

What are the key properties of 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?

1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 1944.39 g/mol, XLogP of 17.17, 25 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-1,3-benzothiazol-5-yl]pyrimidin-2-yl]ethyl 4-methylpiperazine-1-carboxylate;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfanylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-[4-(methylsulfinylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 161053819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).