7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide

C29H35N7O3S — CID 118453165

About 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide

7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide (PubChem CID 118453165) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide.

Molecular Properties

• Compound Name: 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide
• PubChem CID: 118453165
• Molecular Formula: C29H35N7O3S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.25
• IUPAC Name: 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide
• SMILES: CNC(=O)CCCCCC(NC(=O)CC1=CSC2=NCCCN12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
• InChI: InChI=1S/C29H35N7O3S/c1-30-25(37)12-5-3-4-11-23(33-26(38)16-20-18-40-29-31-13-8-14-36(20)29)27-32-17-24(34-27)21-15-19-9-6-7-10-22(19)35-28(21)39-2/h6-7,9-10,15,17-18,23H,3-5,8,11-14,16H2,1-2H3,(H,30,37)(H,32,34)(H,33,38)
• InChIKey: YDCGYVHLJGPBJS-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 124.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide?

The IUPAC name of 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide (CID 118453165) is 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide.

What is the SMILES notation for 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide?

The canonical SMILES for 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide is CNC(=O)CCCCCC(NC(=O)CC1=CSC2=NCCCN12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.

What is the InChIKey of 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide?

The InChIKey is YDCGYVHLJGPBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-30-25(37)12-5-3-4-11-23(33-26(38)16-20-18-40-29-31-13-8-14-36(20)29)27-32-17-24(34-27)21-15-19-9-6-7-10-22(19)35-28(21)39-2/h6-7,9-10,15,17-18,23H,3-5,8,11-14,16H2,1-2H3,(H,30,37)(H,32,34)(H,33,38).

What are the key properties of 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide?

7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide has a molecular weight of 561.71 g/mol, XLogP of 4.53, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide is sourced from PubChem (CID 118453165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).