N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide

C50H57N13O4S2 — CID 130364128

About N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide

N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide (PubChem CID 130364128) has the molecular formula C50H57N13O4S2 and a molecular weight of 968.23 g/mol. Its IUPAC name is N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide
• PubChem CID: 130364128
• Molecular Formula: C50H57N13O4S2
• Molecular Weight: 968.23 g/mol
• Exact Mass: 967.41
• IUPAC Name: N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide
• SMILES: CNC(=O)CCCCC[C@H](NC(=O)c1ccns1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1.CNC(=O)CCCCC[C@H](NC(=O)c1cnc(C)s1)c1ncc(-c2ccc3ccncc3c2)[nH]1
• InChI: InChI=1S/C25H29N7O2S.C25H28N6O2S/c1-26-23(33)7-5-3-4-6-20(30-25(34)22-12-14-28-35-22)24-27-16-21(29-24)18-10-8-17(9-11-18)19-13-15-32(2)31-19;1-16-28-15-22(34-16)25(33)31-20(6-4-3-5-7-23(32)26-2)24-29-14-21(30-24)18-9-8-17-10-11-27-13-19(17)12-18/h8-16,20H,3-7H2,1-2H3,(H,26,33)(H,27,29)(H,30,34);8-15,20H,3-7H2,1-2H3,(H,26,32)(H,29,30)(H,31,33)/t2*20-/m00/s1
• InChIKey: MVQFMZWJFYJAES-UHUPAWRPSA-N
• XLogP: 8.66
• TPSA: 230.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	968.23
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide (CID 130364128) is N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide.

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

The canonical SMILES for N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1ccns1)c1ncc(-c2ccc(-c3ccn(C)n3)cc2)[nH]1.CNC(=O)CCCCC[C@H](NC(=O)c1cnc(C)s1)c1ncc(-c2ccc3ccncc3c2)[nH]1.

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

The InChIKey is MVQFMZWJFYJAES-UHUPAWRPSA-N. The full InChI is InChI=1S/C25H29N7O2S.C25H28N6O2S/c1-26-23(33)7-5-3-4-6-20(30-25(34)22-12-14-28-35-22)24-27-16-21(29-24)18-10-8-17(9-11-18)19-13-15-32(2)31-19;1-16-28-15-22(34-16)25(33)31-20(6-4-3-5-7-23(32)26-2)24-29-14-21(30-24)18-9-8-17-10-11-27-13-19(17)12-18/h8-16,20H,3-7H2,1-2H3,(H,26,33)(H,27,29)(H,30,34);8-15,20H,3-7H2,1-2H3,(H,26,32)(H,29,30)(H,31,33)/t2*20-/m00/s1.

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

N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide has a molecular weight of 968.23 g/mol, XLogP of 8.66, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-2-methyl-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 130364128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).