3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one

C122H154F6N20O5S5 — CID 159509642

About 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one

3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one (PubChem CID 159509642) has the molecular formula C122H154F6N20O5S5 and a molecular weight of 2255.03 g/mol. Its IUPAC name is 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one.

Molecular Properties

• Compound Name: 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
• PubChem CID: 159509642
• Molecular Formula: C122H154F6N20O5S5
• Molecular Weight: 2255.03 g/mol
• Exact Mass: 2253.09
• IUPAC Name: 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
• SMILES: CC1CC(C(CC(=O)c2cnc(N3CCN(C)CC3)s2)Cc2c[nH]c3ccccc23)C1.CCC(F)(F)CC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CN1CCN(c2ncc(C(=O)CC(CCC(C)(F)F)Cc3c[nH]c4ccccc34)s2)CC1.CN1CCN(c2ncc(C(=O)CC(Cc3c[nH]c4ccccc34)CC3CC(F)(F)C3)s2)CC1
• InChI: InChI=1S/C25H30F2N4OS.C25H32N4OS.2C24H30F2N4OS.C24H32N4OS/c1-30-6-8-31(9-7-30)24-29-16-23(33-24)22(32)12-17(10-18-13-25(26,27)14-18)11-19-15-28-21-5-3-2-4-20(19)21;1-17-11-18(12-17)19(13-20-15-26-22-6-4-3-5-21(20)22)14-23(30)24-16-27-25(31-24)29-9-7-28(2)8-10-29;1-24(25,26)8-7-17(13-18-15-27-20-6-4-3-5-19(18)20)14-21(31)22-16-28-23(32-22)30-11-9-29(2)10-12-30;1-3-24(25,26)14-17(12-18-15-27-20-7-5-4-6-19(18)20)13-21(31)22-16-28-23(32-22)30-10-8-29(2)9-11-30;1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-22(29)23-17-26-24(30-23)28-12-10-27(2)11-13-28/h2-5,15-18,28H,6-14H2,1H3;3-6,15-19,26H,7-14H2,1-2H3;3-6,15-17,27H,7-14H2,1-2H3;4-7,15-17,27H,3,8-14H2,1-2H3;5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3
• InChIKey: MAKYHVJCHDFALB-UHFFFAOYSA-N
• XLogP: 25.58
• TPSA: 261.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 42
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2255.03
LogP ≤ 5	25.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

The IUPAC name of 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one (CID 159509642) is 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one.

What is the SMILES notation for 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

The canonical SMILES for 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one is CC1CC(C(CC(=O)c2cnc(N3CCN(C)CC3)s2)Cc2c[nH]c3ccccc23)C1.CCC(F)(F)CC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CN1CCN(c2ncc(C(=O)CC(CCC(C)(F)F)Cc3c[nH]c4ccccc34)s2)CC1.CN1CCN(c2ncc(C(=O)CC(Cc3c[nH]c4ccccc34)CC3CC(F)(F)C3)s2)CC1.

What is the InChIKey of 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

The InChIKey is MAKYHVJCHDFALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4OS.C25H32N4OS.2C24H30F2N4OS.C24H32N4OS/c1-30-6-8-31(9-7-30)24-29-16-23(33-24)22(32)12-17(10-18-13-25(26,27)14-18)11-19-15-28-21-5-3-2-4-20(19)21;1-17-11-18(12-17)19(13-20-15-26-22-6-4-3-5-21(20)22)14-23(30)24-16-27-25(31-24)29-9-7-28(2)8-10-29;1-24(25,26)8-7-17(13-18-15-27-20-6-4-3-5-19(18)20)14-21(31)22-16-28-23(32-22)30-11-9-29(2)10-12-30;1-3-24(25,26)14-17(12-18-15-27-20-7-5-4-6-19(18)20)13-21(31)22-16-28-23(32-22)30-10-8-29(2)9-11-30;1-3-4-7-18(14-19-16-25-21-9-6-5-8-20(19)21)15-22(29)23-17-26-24(30-23)28-12-10-27(2)11-13-28/h2-5,15-18,28H,6-14H2,1H3;3-6,15-19,26H,7-14H2,1-2H3;3-6,15-17,27H,7-14H2,1-2H3;4-7,15-17,27H,3,8-14H2,1-2H3;5-6,8-9,16-18,25H,3-4,7,10-15H2,1-2H3.

What are the key properties of 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one has a molecular weight of 2255.03 g/mol, XLogP of 25.58, 42 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,3-difluorocyclobutyl)methyl]-4-(1H-indol-3-yl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;5,5-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;6,6-difluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;4-(1H-indol-3-yl)-3-(3-methylcyclobutyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]butan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one is sourced from PubChem (CID 159509642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).