N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide

C24H28N4O2S — CID 39583642

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 39583642) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
• PubChem CID: 39583642
• Molecular Formula: C24H28N4O2S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.19
• IUPAC Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
• SMILES: Cc1cc(CSc2ncccc2C(=O)NCC(C)(C)N2CCc3ccccc3C2)no1
• InChI: InChI=1S/C24H28N4O2S/c1-17-13-20(27-30-17)15-31-23-21(9-6-11-25-23)22(29)26-16-24(2,3)28-12-10-18-7-4-5-8-19(18)14-28/h4-9,11,13H,10,12,14-16H2,1-3H3,(H,26,29)
• InChIKey: XASPJMLXUGYWCC-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide (CID 39583642) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide is Cc1cc(CSc2ncccc2C(=O)NCC(C)(C)N2CCc3ccccc3C2)no1.

What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

The InChIKey is XASPJMLXUGYWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-13-20(27-30-17)15-31-23-21(9-6-11-25-23)22(29)26-16-24(2,3)28-12-10-18-7-4-5-8-19(18)14-28/h4-9,11,13H,10,12,14-16H2,1-3H3,(H,26,29).

What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 39583642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).