2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide

C26H26N6O5S — CID 163444408

About 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide

2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide (PubChem CID 163444408) has the molecular formula C26H26N6O5S and a molecular weight of 534.60 g/mol. Its IUPAC name is 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide
• PubChem CID: 163444408
• Molecular Formula: C26H26N6O5S
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.17
• IUPAC Name: 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide
• SMILES: COc1cc(C(=O)c2ccc(-c3csc(NC(=O)C(N)=C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC
• InChI: InChI=1S/C26H26N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-13H,27H2,1-5H3,(H,30,31,34)
• InChIKey: BBGWPYJTNQKGET-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide?

The IUPAC name of 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide (CID 163444408) is 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide.

What is the SMILES notation for 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide?

The canonical SMILES for 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide is COc1cc(C(=O)c2ccc(-c3csc(NC(=O)C(N)=C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC.

What is the InChIKey of 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide?

The InChIKey is BBGWPYJTNQKGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5S/c1-14(2)22(27)25(34)31-26-30-18(11-38-26)15-6-7-17(19(8-15)32-13-28-12-29-32)23(33)16-9-20(35-3)24(37-5)21(10-16)36-4/h6-13H,27H2,1-5H3,(H,30,31,34).

What are the key properties of 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide?

2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide has a molecular weight of 534.60 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methyl-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]but-2-enamide is sourced from PubChem (CID 163444408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).