N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide

C31H36F3N7O2S — CID 157047738

About N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide

N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide (PubChem CID 157047738) has the molecular formula C31H36F3N7O2S and a molecular weight of 627.74 g/mol. Its IUPAC name is N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide
• PubChem CID: 157047738
• Molecular Formula: C31H36F3N7O2S
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.26
• IUPAC Name: N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide
• SMILES: CN1CCC(Nc2cccc3c2cc(-c2nnc(CNC(=O)c4ccc(CN5CCOCC5)cc4)s2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C31H36F3N7O2S/c1-39-11-9-23(10-12-39)36-25-3-2-4-26-24(25)17-27(41(26)20-31(32,33)34)30-38-37-28(44-30)18-35-29(42)22-7-5-21(6-8-22)19-40-13-15-43-16-14-40/h2-8,17,23,36H,9-16,18-20H2,1H3,(H,35,42)
• InChIKey: HZAXRYXKLWQZPW-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide?

The IUPAC name of N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide (CID 157047738) is N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide.

What is the SMILES notation for N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide?

The canonical SMILES for N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide is CN1CCC(Nc2cccc3c2cc(-c2nnc(CNC(=O)c4ccc(CN5CCOCC5)cc4)s2)n3CC(F)(F)F)CC1.

What is the InChIKey of N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide?

The InChIKey is HZAXRYXKLWQZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O2S/c1-39-11-9-23(10-12-39)36-25-3-2-4-26-24(25)17-27(41(26)20-31(32,33)34)30-38-37-28(44-30)18-35-29(42)22-7-5-21(6-8-22)19-40-13-15-43-16-14-40/h2-8,17,23,36H,9-16,18-20H2,1H3,(H,35,42).

What are the key properties of N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide?

N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide has a molecular weight of 627.74 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-4-(morpholin-4-ylmethyl)benzamide is sourced from PubChem (CID 157047738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).