3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one

C119H157FN20O5S4 — CID 162079645

About 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one

3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one (PubChem CID 162079645) has the molecular formula C119H157FN20O5S4 and a molecular weight of 2094.97 g/mol. Its IUPAC name is 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one.

Molecular Properties

• Compound Name: 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one
• PubChem CID: 162079645
• Molecular Formula: C119H157FN20O5S4
• Molecular Weight: 2094.97 g/mol
• Exact Mass: 2093.15
• IUPAC Name: 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one
• SMILES: CCCCC(CC(=O)c1cnc(N2CCCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCCCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)[nH]1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccc(F)cc12.CCCCC(Cc1c[nH]c2ccccc12)N(C)C(=O)c1cnc(N2CCN(C)CC2)s1
• InChI: InChI=1S/C24H31FN4OS.C24H33N5OS.C24H33N5O.C24H31N3OS.C23H29N3OS/c1-3-4-5-17(12-18-15-26-21-7-6-19(25)14-20(18)21)13-22(30)23-16-27-24(31-23)29-10-8-28(2)9-11-29;1-4-5-8-19(15-18-16-25-21-10-7-6-9-20(18)21)28(3)23(30)22-17-26-24(31-22)29-13-11-27(2)12-14-29;1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-23(30)22-17-26-24(27-22)29-12-10-28(2)11-13-29;1-2-3-9-18(14-19-16-25-21-11-6-5-10-20(19)21)15-22(28)23-17-26-24(29-23)27-12-7-4-8-13-27;1-2-3-8-17(13-18-15-24-20-10-5-4-9-19(18)20)14-21(27)22-16-25-23(28-22)26-11-6-7-12-26/h6-7,14-17,26H,3-5,8-13H2,1-2H3;6-7,9-10,16-17,19,25H,4-5,8,11-15H2,1-3H3;5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3,(H,26,27);5-6,10-11,16-18,25H,2-4,7-9,12-15H2,1H3;4-5,9-10,15-17,24H,2-3,6-8,11-14H2,1H3
• InChIKey: ZCDZBZJXGGSSHK-UHFFFAOYSA-N
• XLogP: 25.73
• TPSA: 273.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2094.97
LogP ≤ 5	25.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

The IUPAC name of 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one (CID 162079645) is 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one.

What is the SMILES notation for 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

The canonical SMILES for 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one is CCCCC(CC(=O)c1cnc(N2CCCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCCCC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)[nH]1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccc(F)cc12.CCCCC(Cc1c[nH]c2ccccc12)N(C)C(=O)c1cnc(N2CCN(C)CC2)s1.

What is the InChIKey of 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

The InChIKey is ZCDZBZJXGGSSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4OS.C24H33N5OS.C24H33N5O.C24H31N3OS.C23H29N3OS/c1-3-4-5-17(12-18-15-26-21-7-6-19(25)14-20(18)21)13-22(30)23-16-27-24(31-23)29-10-8-28(2)9-11-29;1-4-5-8-19(15-18-16-25-21-10-7-6-9-20(18)21)28(3)23(30)22-17-26-24(31-22)29-13-11-27(2)12-14-29;1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-23(30)22-17-26-24(27-22)29-12-10-28(2)11-13-29;1-2-3-9-18(14-19-16-25-21-11-6-5-10-20(19)21)15-22(28)23-17-26-24(29-23)27-12-7-4-8-13-27;1-2-3-8-17(13-18-15-24-20-10-5-4-9-19(18)20)14-21(27)22-16-25-23(28-22)26-11-6-7-12-26/h6-7,14-17,26H,3-5,8-13H2,1-2H3;6-7,9-10,16-17,19,25H,4-5,8,11-15H2,1-3H3;5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3,(H,26,27);5-6,10-11,16-18,25H,2-4,7-9,12-15H2,1H3;4-5,9-10,15-17,24H,2-3,6-8,11-14H2,1H3.

What are the key properties of 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one?

3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one has a molecular weight of 2094.97 g/mol, XLogP of 25.73, 44 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;N-[1-(1H-indol-3-yl)hexan-2-yl]-N-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1H-imidazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-piperidin-1-yl-1,3-thiazol-5-yl)heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)heptan-1-one is sourced from PubChem (CID 162079645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).