N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

C30H33N5O2S — CID 43935293

About N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide

N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (PubChem CID 43935293) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• PubChem CID: 43935293
• Molecular Formula: C30H33N5O2S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.24
• IUPAC Name: N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
• SMILES: O=C(NCc1cccc(CN2CCc3ccccc3C2)c1)C1CCCN(Cc2nc(-c3cccs3)no2)C1
• InChI: InChI=1S/C30H33N5O2S/c36-30(26-10-4-13-34(20-26)21-28-32-29(33-37-28)27-11-5-15-38-27)31-17-22-6-3-7-23(16-22)18-35-14-12-24-8-1-2-9-25(24)19-35/h1-3,5-9,11,15-16,26H,4,10,12-14,17-21H2,(H,31,36)
• InChIKey: ADJIHLQTRYFWPU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide (CID 43935293) is N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The canonical SMILES for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is O=C(NCc1cccc(CN2CCc3ccccc3C2)c1)C1CCCN(Cc2nc(-c3cccs3)no2)C1.

What is the InChIKey of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

The InChIKey is ADJIHLQTRYFWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S/c36-30(26-10-4-13-34(20-26)21-28-32-29(33-37-28)27-11-5-15-38-27)31-17-22-6-3-7-23(16-22)18-35-14-12-24-8-1-2-9-25(24)19-35/h1-3,5-9,11,15-16,26H,4,10,12-14,17-21H2,(H,31,36).

What are the key properties of N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide?

N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43935293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).