2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

C24H21N7O2S3 — CID 23997491

About 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide

2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 23997491) has the molecular formula C24H21N7O2S3 and a molecular weight of 535.68 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 23997491
• Molecular Formula: C24H21N7O2S3
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.09
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4nccs4)s3)C3=C2C(=O)CCC3)cc1
• InChI: InChI=1S/C24H21N7O2S3/c1-13-5-7-14(8-6-13)19-15(11-25)21(26)31(16-3-2-4-17(32)20(16)19)23-29-30-24(36-23)35-12-18(33)28-22-27-9-10-34-22/h5-10,19H,2-4,12,26H2,1H3,(H,27,28,33)
• InChIKey: YPUFECREFGJVNC-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 137.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide (CID 23997491) is 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4nccs4)s3)C3=C2C(=O)CCC3)cc1.

What is the InChIKey of 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is YPUFECREFGJVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2S3/c1-13-5-7-14(8-6-13)19-15(11-25)21(26)31(16-3-2-4-17(32)20(16)19)23-29-30-24(36-23)35-12-18(33)28-22-27-9-10-34-22/h5-10,19H,2-4,12,26H2,1H3,(H,27,28,33).

What are the key properties of 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide?

2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 535.68 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 23997491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).