2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide

C23H28N4OS — CID 23830324

About 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide

2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide (PubChem CID 23830324) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide.

Molecular Properties

• Compound Name: 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide
• PubChem CID: 23830324
• Molecular Formula: C23H28N4OS
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.20
• IUPAC Name: 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CC(C(C)(C)C)CC2)C(=O)Nc1cccnc1
• InChI: InChI=1S/C23H28N4OS/c1-5-20(21(28)26-18-7-6-10-25-14-18)29-22-16(13-24)11-15-12-17(23(2,3)4)8-9-19(15)27-22/h6-7,10-11,14,17,20H,5,8-9,12H2,1-4H3,(H,26,28)
• InChIKey: NOWOZXIHPALNEN-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide?

The IUPAC name of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide (CID 23830324) is 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide.

What is the SMILES notation for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide?

The canonical SMILES for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide is CCC(Sc1nc2c(cc1C#N)CC(C(C)(C)C)CC2)C(=O)Nc1cccnc1.

What is the InChIKey of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide?

The InChIKey is NOWOZXIHPALNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-5-20(21(28)26-18-7-6-10-25-14-18)29-22-16(13-24)11-15-12-17(23(2,3)4)8-9-19(15)27-22/h6-7,10-11,14,17,20H,5,8-9,12H2,1-4H3,(H,26,28).

What are the key properties of 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide?

2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide has a molecular weight of 408.57 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 23830324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).