2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

C24H25F3IN3OS — CID 89258556

IUPAC2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)C(c1ccccc1)N(c1sc(C)nc1C)C(I)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F3IN3OS/c1-15-23(33-16(2)30-15)31(21(22(32)29-3)18-7-5-4-6-8-18)20(28)14-11-17-9-12-19(13-10-17)24(25,26)27/h4-10,12-13,20-21H,11,14H2,1-3H3,(H,29,32)
InChIKeyHMPJYWOWLIIHMX-UHFFFAOYSA-N
MW587.45 g/mol
LogP6.47
Rot. Bonds8

About 2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide

2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (PubChem CID 89258556) has the molecular formula C24H25F3IN3OS and a molecular weight of 587.45 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
PubChem CID89258556
Molecular FormulaC24H25F3IN3OS
Molecular Weight587.45 g/mol
Exact Mass587.07
IUPAC Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide
SMILESCNC(=O)C(c1ccccc1)N(c1sc(C)nc1C)C(I)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F3IN3OS/c1-15-23(33-16(2)30-15)31(21(22(32)29-3)18-7-5-4-6-8-18)20(28)14-11-17-9-12-19(13-10-17)24(25,26)27/h4-10,12-13,20-21H,11,14H2,1-3H3,(H,29,32)
InChIKeyHMPJYWOWLIIHMX-UHFFFAOYSA-N
XLogP6.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.45
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide (CID 89258556) is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is CNC(=O)C(c1ccccc1)N(c1sc(C)nc1C)C(I)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
The InChIKey is HMPJYWOWLIIHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3IN3OS/c1-15-23(33-16(2)30-15)31(21(22(32)29-3)18-7-5-4-6-8-18)20(28)14-11-17-9-12-19(13-10-17)24(25,26)27/h4-10,12-13,20-21H,11,14H2,1-3H3,(H,29,32).
What are the key properties of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide?
2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide has a molecular weight of 587.45 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)-[1-iodo-3-[4-(trifluoromethyl)phenyl]propyl]amino]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 89258556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).