N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

C27H29F3N6OS2 — CID 157047890

About N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-2-thiophen-2-ylcyclopropane-1-carboxamide

N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 157047890) has the molecular formula C27H29F3N6OS2 and a molecular weight of 574.70 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]-2-thiophen-2-ylcyclopropane-1-carboxamide.

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]-2-thiophen-2-ylcyclopropane-1-carboxamide
• PubChem CID: 157047890
• Molecular Formula: C27H29F3N6OS2
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.18
• 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]-2-thiophen-2-ylcyclopropane-1-carboxamide
• SMILES: CN1CCC(Nc2cccc3c2cc(-c2nnc(CNC(=O)C4CC4c4cccs4)s2)n3CC(F)(F)F)CC1
• InChI: InChI=1S/C27H29F3N6OS2/c1-35-9-7-16(8-10-35)32-20-4-2-5-21-19(20)13-22(36(21)15-27(28,29)30)26-34-33-24(39-26)14-31-25(37)18-12-17(18)23-6-3-11-38-23/h2-6,11,13,16-18,32H,7-10,12,14-15H2,1H3,(H,31,37)
• InChIKey: VEYPFGDBISIEBK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-2-thiophen-2-ylcyclopropane-1-carboxamide?

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]-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 157047890) is N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-2-thiophen-2-ylcyclopropane-1-carboxamide.

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]-2-thiophen-2-ylcyclopropane-1-carboxamide?

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]-2-thiophen-2-ylcyclopropane-1-carboxamide is CN1CCC(Nc2cccc3c2cc(-c2nnc(CNC(=O)C4CC4c4cccs4)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]-2-thiophen-2-ylcyclopropane-1-carboxamide?

The InChIKey is VEYPFGDBISIEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6OS2/c1-35-9-7-16(8-10-35)32-20-4-2-5-21-19(20)13-22(36(21)15-27(28,29)30)26-34-33-24(39-26)14-31-25(37)18-12-17(18)23-6-3-11-38-23/h2-6,11,13,16-18,32H,7-10,12,14-15H2,1H3,(H,31,37).

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]-2-thiophen-2-ylcyclopropane-1-carboxamide?

N-[[5-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl]-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 574.70 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 157047890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).