4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide

C87H113N23O5S — CID 157392059

About 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide

4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide (PubChem CID 157392059) has the molecular formula C87H113N23O5S and a molecular weight of 1593.08 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide
• PubChem CID: 157392059
• Molecular Formula: C87H113N23O5S
• Molecular Weight: 1593.08 g/mol
• Exact Mass: 1591.90
• IUPAC Name: 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide
• SMILES: CC(CC(=O)c1nc(N2CCN(C)C(C)(C)C2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CC3CCC(C2)N3C)s1)Cc1c[nH]c2ccccc12.CC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)C(C)(C)C2)o1.CC(Cc1c[nH]c2ccccc12)NC(=O)c1nc(N2CC3CCC(C2)N3C)n[nH]1
• InChI: InChI=1S/C22H30N6O.C22H29N5O2.C22H27N5OS.C21H27N7O/c1-15(11-16-13-23-18-8-6-5-7-17(16)18)12-19(29)20-24-21(26-25-20)28-10-9-27(4)22(2,3)14-28;1-15(11-16-12-23-18-8-6-5-7-17(16)18)25-20(28)19-13-24-21(29-19)27-10-9-26(4)22(2,3)14-27;1-14(9-15-11-23-19-6-4-3-5-18(15)19)10-20(28)21-24-25-22(29-21)27-12-16-7-8-17(13-27)26(16)2;1-13(9-14-10-22-18-6-4-3-5-17(14)18)23-20(29)19-24-21(26-25-19)28-11-15-7-8-16(12-28)27(15)2/h5-8,13,15,23H,9-12,14H2,1-4H3,(H,24,25,26);5-8,12-13,15,23H,9-11,14H2,1-4H3,(H,25,28);3-6,11,14,16-17,23H,7-10,12-13H2,1-2H3;3-6,10,13,15-16,22H,7-9,11-12H2,1-2H3,(H,23,29)(H,24,25,26)
• InChIKey: BMCWANBKXRHMHZ-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 316.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1593.08
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide?

The IUPAC name of 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide (CID 157392059) is 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide is CC(CC(=O)c1nc(N2CCN(C)C(C)(C)C2)n[nH]1)Cc1c[nH]c2ccccc12.CC(CC(=O)c1nnc(N2CC3CCC(C2)N3C)s1)Cc1c[nH]c2ccccc12.CC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)C(C)(C)C2)o1.CC(Cc1c[nH]c2ccccc12)NC(=O)c1nc(N2CC3CCC(C2)N3C)n[nH]1.

What is the InChIKey of 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide?

The InChIKey is BMCWANBKXRHMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.C22H29N5O2.C22H27N5OS.C21H27N7O/c1-15(11-16-13-23-18-8-6-5-7-17(16)18)12-19(29)20-24-21(26-25-20)28-10-9-27(4)22(2,3)14-28;1-15(11-16-12-23-18-8-6-5-7-17(16)18)25-20(28)19-13-24-21(29-19)27-10-9-26(4)22(2,3)14-27;1-14(9-15-11-23-19-6-4-3-5-18(15)19)10-20(28)21-24-25-22(29-21)27-12-16-7-8-17(13-27)26(16)2;1-13(9-14-10-22-18-6-4-3-5-17(14)18)23-20(29)19-24-21(26-25-19)28-11-15-7-8-16(12-28)27(15)2/h5-8,13,15,23H,9-12,14H2,1-4H3,(H,24,25,26);5-8,12-13,15,23H,9-11,14H2,1-4H3,(H,25,28);3-6,11,14,16-17,23H,7-10,12-13H2,1-2H3;3-6,10,13,15-16,22H,7-9,11-12H2,1-2H3,(H,23,29)(H,24,25,26).

What are the key properties of 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide?

4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide has a molecular weight of 1593.08 g/mol, XLogP of 12.00, 22 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-indol-3-yl)-3-methyl-1-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3,4-thiadiazol-2-yl]butan-1-one;4-(1H-indol-3-yl)-3-methyl-1-[3-(3,3,4-trimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]butan-1-one;N-[1-(1H-indol-3-yl)propan-2-yl]-3-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-1H-1,2,4-triazole-5-carboxamide;N-[1-(1H-indol-3-yl)propan-2-yl]-2-(3,3,4-trimethylpiperazin-1-yl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 157392059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).