benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate

C29H35FN6O4 — CID 170369359

About benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate

benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate (PubChem CID 170369359) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
• PubChem CID: 170369359
• Molecular Formula: C29H35FN6O4
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.27
• IUPAC Name: benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
• SMILES: CCn1c(-c2noc(CNC(=O)OCc3ccccc3)n2)cc2c(N[C@@H]3CCN(CCOC)C[C@@H]3F)cccc21
• InChI: InChI=1S/C29H35FN6O4/c1-3-36-25-11-7-10-23(32-24-12-13-35(14-15-38-2)18-22(24)30)21(25)16-26(36)28-33-27(40-34-28)17-31-29(37)39-19-20-8-5-4-6-9-20/h4-11,16,22,24,32H,3,12-15,17-19H2,1-2H3,(H,31,37)/t22-,24+/m0/s1
• InChIKey: BUPMVCUNWCJWQT-LADGPHEKSA-N
• XLogP: 4.61
• TPSA: 106.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?

The IUPAC name of benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate (CID 170369359) is benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate.

What is the SMILES notation for benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?

The canonical SMILES for benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate is CCn1c(-c2noc(CNC(=O)OCc3ccccc3)n2)cc2c(N[C@@H]3CCN(CCOC)C[C@@H]3F)cccc21.

What is the InChIKey of benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?

The InChIKey is BUPMVCUNWCJWQT-LADGPHEKSA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-3-36-25-11-7-10-23(32-24-12-13-35(14-15-38-2)18-22(24)30)21(25)16-26(36)28-33-27(40-34-28)17-31-29(37)39-19-20-8-5-4-6-9-20/h4-11,16,22,24,32H,3,12-15,17-19H2,1-2H3,(H,31,37)/t22-,24+/m0/s1.

What are the key properties of benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate?

benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate has a molecular weight of 550.64 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[3-[1-ethyl-4-[[(3S,4R)-3-fluoro-1-(2-methoxyethyl)piperidin-4-yl]amino]indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]carbamate is sourced from PubChem (CID 170369359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).