2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide

C26H26F3N7O3S — CID 156744776

About 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide

2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 156744776) has the molecular formula C26H26F3N7O3S and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
• PubChem CID: 156744776
• Molecular Formula: C26H26F3N7O3S
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.18
• IUPAC Name: 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
• SMILES: CC[C@H](NC(=O)c1cc(OC(F)(F)F)cc(C2(C#N)CC2)c1)c1nc(C2CC2)nn1-c1ncc(C(=O)N(C)C)s1
• InChI: InChI=1S/C26H26F3N7O3S/c1-4-18(21-33-20(14-5-6-14)34-36(21)24-31-12-19(40-24)23(38)35(2)3)32-22(37)15-9-16(25(13-30)7-8-25)11-17(10-15)39-26(27,28)29/h9-12,14,18H,4-8H2,1-3H3,(H,32,37)/t18-/m0/s1
• InChIKey: XIGNDYOFIQENQS-SFHVURJKSA-N
• XLogP: 4.64
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide (CID 156744776) is 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide is CC[C@H](NC(=O)c1cc(OC(F)(F)F)cc(C2(C#N)CC2)c1)c1nc(C2CC2)nn1-c1ncc(C(=O)N(C)C)s1.

What is the InChIKey of 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?

The InChIKey is XIGNDYOFIQENQS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26F3N7O3S/c1-4-18(21-33-20(14-5-6-14)34-36(21)24-31-12-19(40-24)23(38)35(2)3)32-22(37)15-9-16(25(13-30)7-8-25)11-17(10-15)39-26(27,28)29/h9-12,14,18H,4-8H2,1-3H3,(H,32,37)/t18-/m0/s1.

What are the key properties of 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?

2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 573.60 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156744776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).