(E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

C25H25N5O2S — CID 26129842

About (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide

(E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 26129842) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
• PubChem CID: 26129842
• Molecular Formula: C25H25N5O2S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide
• SMILES: Cc1nc(COc2cccc(/C=C/C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)c2)cs1
• InChI: InChI=1S/C25H25N5O2S/c1-18(21-8-10-23(11-9-21)30-17-26-16-27-30)29(3)25(31)12-7-20-5-4-6-24(13-20)32-14-22-15-33-19(2)28-22/h4-13,15-18H,14H2,1-3H3/b12-7+/t18-/m0/s1
• InChIKey: LEHYEWFXBFLMLC-NUCSPZLJSA-N
• XLogP: 4.84
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?

The IUPAC name of (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide (CID 26129842) is (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide.

What is the SMILES notation for (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?

The canonical SMILES for (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is Cc1nc(COc2cccc(/C=C/C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)c2)cs1.

What is the InChIKey of (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?

The InChIKey is LEHYEWFXBFLMLC-NUCSPZLJSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-18(21-8-10-23(11-9-21)30-17-26-16-27-30)29(3)25(31)12-7-20-5-4-6-24(13-20)32-14-22-15-33-19(2)28-22/h4-13,15-18H,14H2,1-3H3/b12-7+/t18-/m0/s1.

What are the key properties of (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide?

(E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 459.58 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-methyl-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 26129842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).