N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide

C50H53F3N12O5S2 — CID 130364146

About N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide

N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide (PubChem CID 130364146) has the molecular formula C50H53F3N12O5S2 and a molecular weight of 1023.18 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 130364146
• Molecular Formula: C50H53F3N12O5S2
• Molecular Weight: 1023.18 g/mol
• Exact Mass: 1022.37
• IUPAC Name: N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
• SMILES: CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cc(C(F)(F)F)ncc3c2)[nH]1.CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cc(OC)ncc3c2)[nH]1
• InChI: InChI=1S/C25H25F3N6O2S.C25H28N6O3S/c1-29-22(35)6-4-2-3-5-18(34-24(36)20-13-30-14-37-20)23-32-12-19(33-23)16-8-7-15-10-21(25(26,27)28)31-11-17(15)9-16;1-26-22(32)7-5-3-4-6-19(31-25(33)21-14-27-15-35-21)24-29-13-20(30-24)17-9-8-16-11-23(34-2)28-12-18(16)10-17/h7-14,18H,2-6H2,1H3,(H,29,35)(H,32,33)(H,34,36);8-15,19H,3-7H2,1-2H3,(H,26,32)(H,29,30)(H,31,33)/t18-;19-/m00/s1
• InChIKey: JPTLVQJSCCOQRT-NCBSXXLDSA-N
• XLogP: 9.53
• TPSA: 234.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1023.18
LogP ≤ 5	9.53
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-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide (CID 130364146) is N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cc(C(F)(F)F)ncc3c2)[nH]1.CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3cc(OC)ncc3c2)[nH]1.

What is the InChIKey of N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?

The InChIKey is JPTLVQJSCCOQRT-NCBSXXLDSA-N. The full InChI is InChI=1S/C25H25F3N6O2S.C25H28N6O3S/c1-29-22(35)6-4-2-3-5-18(34-24(36)20-13-30-14-37-20)23-32-12-19(33-23)16-8-7-15-10-21(25(26,27)28)31-11-17(15)9-16;1-26-22(32)7-5-3-4-6-19(31-25(33)21-14-27-15-35-21)24-29-13-20(30-24)17-9-8-16-11-23(34-2)28-12-18(16)10-17/h7-14,18H,2-6H2,1H3,(H,29,35)(H,32,33)(H,34,36);8-15,19H,3-7H2,1-2H3,(H,26,32)(H,29,30)(H,31,33)/t18-;19-/m00/s1.

What are the key properties of N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide?

N-[(1S)-1-[5-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 1023.18 g/mol, XLogP of 9.53, 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-(3-methoxyisoquinolin-7-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130364146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).