[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate

C21H24F4N6O2S — CID 157047216

About [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate

[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate (PubChem CID 157047216) has the molecular formula C21H24F4N6O2S and a molecular weight of 500.52 g/mol. Its IUPAC name is [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate
• PubChem CID: 157047216
• Molecular Formula: C21H24F4N6O2S
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.16
• IUPAC Name: [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCc1nnc(-c2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)s1
• InChI: InChI=1S/C21H24F4N6O2S/c1-26-20(32)33-10-18-28-29-19(34-18)17-8-12-14(27-15-6-7-30(2)9-13(15)22)4-3-5-16(12)31(17)11-21(23,24)25/h3-5,8,13,15,27H,6-7,9-11H2,1-2H3,(H,26,32)/t13-,15+/m0/s1
• InChIKey: XZMRDLDTHBIUQN-DZGCQCFKSA-N
• XLogP: 4.03
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate?

The IUPAC name of [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate (CID 157047216) is [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate.

What is the SMILES notation for [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate?

The canonical SMILES for [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate is CNC(=O)OCc1nnc(-c2cc3c(N[C@@H]4CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)s1.

What is the InChIKey of [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate?

The InChIKey is XZMRDLDTHBIUQN-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H24F4N6O2S/c1-26-20(32)33-10-18-28-29-19(34-18)17-8-12-14(27-15-6-7-30(2)9-13(15)22)4-3-5-16(12)31(17)11-21(23,24)25/h3-5,8,13,15,27H,6-7,9-11H2,1-2H3,(H,26,32)/t13-,15+/m0/s1.

What are the key properties of [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate?

[5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate has a molecular weight of 500.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,3,4-thiadiazol-2-yl]methyl N-methylcarbamate is sourced from PubChem (CID 157047216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).