3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C30H27F3N6O2S — CID 24863124

About 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 24863124) has the molecular formula C30H27F3N6O2S and a molecular weight of 592.65 g/mol. Its IUPAC name is 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 24863124
• Molecular Formula: C30H27F3N6O2S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.19
• IUPAC Name: 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(-n3cnc(CN(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(NC(=O)C2CC2)s1
• InChI: InChI=1S/C30H27F3N6O2S/c1-18-4-5-21(10-20(18)8-9-26-14-34-29(42-26)37-27(40)19-6-7-19)28(41)36-23-11-22(30(31,32)33)12-25(13-23)39-16-24(35-17-39)15-38(2)3/h4-5,10-14,16-17,19H,6-7,15H2,1-3H3,(H,36,41)(H,34,37,40)
• InChIKey: CVUIAFZQSZTJHI-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 24863124) is 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc(CN(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(NC(=O)C2CC2)s1.

What is the InChIKey of 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is CVUIAFZQSZTJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2S/c1-18-4-5-21(10-20(18)8-9-26-14-34-29(42-26)37-27(40)19-6-7-19)28(41)36-23-11-22(30(31,32)33)12-25(13-23)39-16-24(35-17-39)15-38(2)3/h4-5,10-14,16-17,19H,6-7,15H2,1-3H3,(H,36,41)(H,34,37,40).

What are the key properties of 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 592.65 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(cyclopropanecarbonylamino)-1,3-thiazol-5-yl]ethynyl]-N-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 24863124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).