1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea)

C126H127N31O8S6 — CID 159744527

About 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea)

1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea) (PubChem CID 159744527) has the molecular formula C126H127N31O8S6 and a molecular weight of 2396.01 g/mol. Its IUPAC name is 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea).

Molecular Properties

• Compound Name: 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea)
• PubChem CID: 159744527
• Molecular Formula: C126H127N31O8S6
• Molecular Weight: 2396.01 g/mol
• Exact Mass: 2393.88
• IUPAC Name: 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea)
• SMILES: CCCn1cnc(CCNC(=O)Nc2nc(C)c(C#Cc3ccncc3)s2)c1.CCCn1cnc(CCNC(=O)Nc2nc(C)c(C#Cc3ccncc3)s2)c1.CCn1ccc(CCNC(=O)Nc2nc(C)c(C#Cc3ccncc3)s2)c1.COc1ccccc1OCCNC(=O)Nc1nc(C)c(C#Cc2ccncc2)s1.Cc1nc(NC(=O)N2CCC(CCc3ccccc3)C2)sc1C#Cc1ccncc1.Cc1nc(NC(=O)NCCn2ncc3ccccc32)sc1C#Cc1ccncc1
• InChI: InChI=1S/C24H24N4OS.C21H18N6OS.C21H20N4O3S.2C20H22N6OS.C20H21N5OS/c1-18-22(10-9-20-11-14-25-15-12-20)30-23(26-18)27-24(29)28-16-13-21(17-28)8-7-19-5-3-2-4-6-19;1-15-19(7-6-16-8-10-22-11-9-16)29-21(25-15)26-20(28)23-12-13-27-18-5-3-2-4-17(18)14-24-27;1-15-19(8-7-16-9-11-22-12-10-16)29-21(24-15)25-20(26)23-13-14-28-18-6-4-3-5-17(18)27-2;2*1-3-12-26-13-17(23-14-26)8-11-22-19(27)25-20-24-15(2)18(28-20)5-4-16-6-9-21-10-7-16;1-3-25-13-9-17(14-25)8-12-22-19(26)24-20-23-15(2)18(27-20)5-4-16-6-10-21-11-7-16/h2-6,11-12,14-15,21H,7-8,13,16-17H2,1H3,(H,26,27,29);2-5,8-11,14H,12-13H2,1H3,(H2,23,25,26,28);3-6,9-12H,13-14H2,1-2H3,(H2,23,24,25,26);2*6-7,9-10,13-14H,3,8,11-12H2,1-2H3,(H2,22,24,25,27);6-7,9-11,13-14H,3,8,12H2,1-2H3,(H2,22,23,24,26)
• InChIKey: NCWLCUUKHXWIRB-UHFFFAOYSA-N
• XLogP: 21.47
• TPSA: 469.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2396.01
LogP ≤ 5	21.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea)?

The IUPAC name of 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea) (CID 159744527) is 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea).

What is the SMILES notation for 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea)?

The canonical SMILES for 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea) is CCCn1cnc(CCNC(=O)Nc2nc(C)c(C#Cc3ccncc3)s2)c1.CCCn1cnc(CCNC(=O)Nc2nc(C)c(C#Cc3ccncc3)s2)c1.CCn1ccc(CCNC(=O)Nc2nc(C)c(C#Cc3ccncc3)s2)c1.COc1ccccc1OCCNC(=O)Nc1nc(C)c(C#Cc2ccncc2)s1.Cc1nc(NC(=O)N2CCC(CCc3ccccc3)C2)sc1C#Cc1ccncc1.Cc1nc(NC(=O)NCCn2ncc3ccccc32)sc1C#Cc1ccncc1.

What is the InChIKey of 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea)?

The InChIKey is NCWLCUUKHXWIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS.C21H18N6OS.C21H20N4O3S.2C20H22N6OS.C20H21N5OS/c1-18-22(10-9-20-11-14-25-15-12-20)30-23(26-18)27-24(29)28-16-13-21(17-28)8-7-19-5-3-2-4-6-19;1-15-19(7-6-16-8-10-22-11-9-16)29-21(25-15)26-20(28)23-12-13-27-18-5-3-2-4-17(18)14-24-27;1-15-19(8-7-16-9-11-22-12-10-16)29-21(24-15)25-20(26)23-13-14-28-18-6-4-3-5-17(18)27-2;2*1-3-12-26-13-17(23-14-26)8-11-22-19(27)25-20-24-15(2)18(28-20)5-4-16-6-9-21-10-7-16;1-3-25-13-9-17(14-25)8-12-22-19(26)24-20-23-15(2)18(27-20)5-4-16-6-10-21-11-7-16/h2-6,11-12,14-15,21H,7-8,13,16-17H2,1H3,(H,26,27,29);2-5,8-11,14H,12-13H2,1H3,(H2,23,25,26,28);3-6,9-12H,13-14H2,1-2H3,(H2,23,24,25,26);2*6-7,9-10,13-14H,3,8,11-12H2,1-2H3,(H2,22,24,25,27);6-7,9-11,13-14H,3,8,12H2,1-2H3,(H2,22,23,24,26).

What are the key properties of 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea)?

1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea) has a molecular weight of 2396.01 g/mol, XLogP of 21.47, 31 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-ethylpyrrol-3-yl)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-(2-indazol-1-ylethyl)-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;1-[2-(2-methoxyphenoxy)ethyl]-3-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]urea;N-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-(2-phenylethyl)pyrrolidine-1-carboxamide;bis(1-[4-methyl-5-(2-pyridin-4-ylethynyl)-1,3-thiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea) is sourced from PubChem (CID 159744527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).