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

C26H23N7O3S2 — CID 23997505

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

2-[[5-(2-amino-3-cyano-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 23997505) has the molecular formula C26H23N7O3S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-[[5-(2-amino-3-cyano-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-amino-3-cyano-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 23997505
• Molecular Formula: C26H23N7O3S2
• Molecular Weight: 545.65 g/mol
• Exact Mass: 545.13
• IUPAC Name: 2-[[5-(2-amino-3-cyano-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccnc4)C4=C3CCCC4=O)s2)cc1
• InChI: InChI=1S/C26H23N7O3S2/c1-36-17-9-7-16(8-10-17)30-21(35)14-37-26-32-31-25(38-26)33-19-5-2-6-20(34)23(19)22(18(12-27)24(33)28)15-4-3-11-29-13-15/h3-4,7-11,13,22H,2,5-6,14,28H2,1H3,(H,30,35)
• InChIKey: YBAALSABZJIDPV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 147.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.65
LogP ≤ 5	3.98
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-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[[5-(2-amino-3-cyano-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 23997505) is 2-[[5-(2-amino-3-cyano-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(2-amino-3-cyano-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccnc4)C4=C3CCCC4=O)s2)cc1.

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

The InChIKey is YBAALSABZJIDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3S2/c1-36-17-9-7-16(8-10-17)30-21(35)14-37-26-32-31-25(38-26)33-19-5-2-6-20(34)23(19)22(18(12-27)24(33)28)15-4-3-11-29-13-15/h3-4,7-11,13,22H,2,5-6,14,28H2,1H3,(H,30,35).

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

2-[[5-(2-amino-3-cyano-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 545.65 g/mol, XLogP of 3.98, 7 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-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 23997505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).