2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide

C26H30N6O3S — CID 118453212

About 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide

2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 118453212) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118453212
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)CCCCCC(NC(=O)c1cnc(C)s1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)o1
• InChI: InChI=1S/C26H30N6O3S/c1-17-28-16-23(36-17)25(34)30-21(7-5-4-6-8-24(33)27-2)26-29-15-22(35-26)19-11-9-18(10-12-19)20-13-14-32(3)31-20/h9-16,21H,4-8H2,1-3H3,(H,27,33)(H,30,34)
• InChIKey: RROWSAWPHWRSAA-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
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 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 118453212) is 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCCC(NC(=O)c1cnc(C)s1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)o1.

What is the InChIKey of 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

The InChIKey is RROWSAWPHWRSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-17-28-16-23(36-17)25(34)30-21(7-5-4-6-8-24(33)27-2)26-29-15-22(35-26)19-11-9-18(10-12-19)20-13-14-32(3)31-20/h9-16,21H,4-8H2,1-3H3,(H,27,33)(H,30,34).

What are the key properties of 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?

2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1,3-oxazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118453212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).