N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C27H29N5O5S — CID 98308809

About N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 98308809) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 98308809
• Molecular Formula: C27H29N5O5S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: C[C@H](CNC(=O)CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)CC1)c1ccccc1
• InChI: InChI=1S/C27H29N5O5S/c1-17(19-5-3-2-4-6-19)15-28-23(33)13-18-9-11-32(12-10-18)27(35)26-31-30-25(38-26)24(34)29-20-7-8-21-22(14-20)37-16-36-21/h2-8,14,17-18H,9-13,15-16H2,1H3,(H,28,33)(H,29,34)/t17-/m1/s1
• InChIKey: UHYKRERBPWZAIH-QGZVFWFLSA-N
• XLogP: 3.68
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 98308809) is N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is C[C@H](CNC(=O)CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)CC1)c1ccccc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is UHYKRERBPWZAIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-17(19-5-3-2-4-6-19)15-28-23(33)13-18-9-11-32(12-10-18)27(35)26-31-30-25(38-26)24(34)29-20-7-8-21-22(14-20)37-16-36-21/h2-8,14,17-18H,9-13,15-16H2,1H3,(H,28,33)(H,29,34)/t17-/m1/s1.

What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-5-[4-[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 98308809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).