3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one

C120H153F6N19O5S5 — CID 161272316

About 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one

3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one (PubChem CID 161272316) has the molecular formula C120H153F6N19O5S5 and a molecular weight of 2215.99 g/mol. Its IUPAC name is 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one.

Molecular Properties

• Compound Name: 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
• PubChem CID: 161272316
• Molecular Formula: C120H153F6N19O5S5
• Molecular Weight: 2215.99 g/mol
• Exact Mass: 2214.08
• IUPAC Name: 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one
• SMILES: CCCCC(CC(=O)c1cnc(C2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2cc(F)c(F)cc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2cc(F)ccc12.CCCCC(CC(=O)c1nnc(N2CCCCC2)s1)Cc1c[nH]c2ccccc12.CN1CCN(c2ncc(C(=O)CC(CCCC(F)(F)F)Cc3c[nH]c4ccccc34)s2)CC1
• InChI: InChI=1S/C25H33N3OS.C24H29F3N4OS.C24H30F2N4OS.C24H31FN4OS.C23H30N4OS/c1-3-4-7-18(14-20-16-26-22-9-6-5-8-21(20)22)15-23(29)24-17-27-25(30-24)19-10-12-28(2)13-11-19;1-30-9-11-31(12-10-30)23-29-16-22(33-23)21(32)14-17(5-4-8-24(25,26)27)13-18-15-28-20-7-3-2-6-19(18)20;1-3-4-5-16(10-17-14-27-21-13-20(26)19(25)12-18(17)21)11-22(31)23-15-28-24(32-23)30-8-6-29(2)7-9-30;1-3-4-5-17(12-18-15-26-21-14-19(25)6-7-20(18)21)13-22(30)23-16-27-24(31-23)29-10-8-28(2)9-11-29;1-2-3-9-17(14-18-16-24-20-11-6-5-10-19(18)20)15-21(28)22-25-26-23(29-22)27-12-7-4-8-13-27/h5-6,8-9,16-19,26H,3-4,7,10-15H2,1-2H3;2-3,6-7,15-17,28H,4-5,8-14H2,1H3;12-16,27H,3-11H2,1-2H3;6-7,14-17,26H,3-5,8-13H2,1-2H3;5-6,10-11,16-17,24H,2-4,7-9,12-15H2,1H3
• InChIKey: VDZDYWHZRPMQPR-UHFFFAOYSA-N
• XLogP: 27.64
• TPSA: 267.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 45
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2215.99
LogP ≤ 5	27.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

The IUPAC name of 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one (CID 161272316) is 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-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-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

The canonical SMILES for 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one is CCCCC(CC(=O)c1cnc(C2CCN(C)CC2)s1)Cc1c[nH]c2ccccc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2cc(F)c(F)cc12.CCCCC(CC(=O)c1cnc(N2CCN(C)CC2)s1)Cc1c[nH]c2cc(F)ccc12.CCCCC(CC(=O)c1nnc(N2CCCCC2)s1)Cc1c[nH]c2ccccc12.CN1CCN(c2ncc(C(=O)CC(CCCC(F)(F)F)Cc3c[nH]c4ccccc34)s2)CC1.

What is the InChIKey of 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

The InChIKey is VDZDYWHZRPMQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OS.C24H29F3N4OS.C24H30F2N4OS.C24H31FN4OS.C23H30N4OS/c1-3-4-7-18(14-20-16-26-22-9-6-5-8-21(20)22)15-23(29)24-17-27-25(30-24)19-10-12-28(2)13-11-19;1-30-9-11-31(12-10-30)23-29-16-22(33-23)21(32)14-17(5-4-8-24(25,26)27)13-18-15-28-20-7-3-2-6-19(18)20;1-3-4-5-16(10-17-14-27-21-13-20(26)19(25)12-18(17)21)11-22(31)23-15-28-24(32-23)30-8-6-29(2)7-9-30;1-3-4-5-17(12-18-15-26-21-14-19(25)6-7-20(18)21)13-22(30)23-16-27-24(31-23)29-10-8-28(2)9-11-29;1-2-3-9-17(14-18-16-24-20-11-6-5-10-19(18)20)15-21(28)22-25-26-23(29-22)27-12-7-4-8-13-27/h5-6,8-9,16-19,26H,3-4,7,10-15H2,1-2H3;2-3,6-7,15-17,28H,4-5,8-14H2,1H3;12-16,27H,3-11H2,1-2H3;6-7,14-17,26H,3-5,8-13H2,1-2H3;5-6,10-11,16-17,24H,2-4,7-9,12-15H2,1H3.

What are the key properties of 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one?

3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one has a molecular weight of 2215.99 g/mol, XLogP of 27.64, 45 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5,6-difluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-[(6-fluoro-1H-indol-3-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)heptan-1-one;7,7,7-trifluoro-3-(1H-indol-3-ylmethyl)-1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]heptan-1-one is sourced from PubChem (CID 161272316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).