2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide

C24H25N5O4S2 — CID 25045410

About 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide (PubChem CID 25045410) has the molecular formula C24H25N5O4S2 and a molecular weight of 511.63 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide
• PubChem CID: 25045410
• Molecular Formula: C24H25N5O4S2
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.13
• IUPAC Name: 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide
• SMILES: CCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
• InChI: InChI=1S/C24H25N5O4S2/c1-3-21(34-24-17(14-25)13-16-6-4-5-7-20(16)27-24)23(30)26-18-8-10-19(11-9-18)35(31,32)29-22-12-15(2)33-28-22/h8-13,21H,3-7H2,1-2H3,(H,26,30)(H,28,29)
• InChIKey: ICDLLVCITBRYQP-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 137.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide?

The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide (CID 25045410) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide.

What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide?

The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide is CCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1.

What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide?

The InChIKey is ICDLLVCITBRYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S2/c1-3-21(34-24-17(14-25)13-16-6-4-5-7-20(16)27-24)23(30)26-18-8-10-19(11-9-18)35(31,32)29-22-12-15(2)33-28-22/h8-13,21H,3-7H2,1-2H3,(H,26,30)(H,28,29).

What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide?

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide has a molecular weight of 511.63 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 25045410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).