[2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate

C31H29F3N4O7S2 — CID 142720259

About [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate

[2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate (PubChem CID 142720259) has the molecular formula C31H29F3N4O7S2 and a molecular weight of 690.72 g/mol. Its IUPAC name is [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 142720259
• Molecular Formula: C31H29F3N4O7S2
• Molecular Weight: 690.72 g/mol
• Exact Mass: 690.14
• IUPAC Name: [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate
• SMILES: CCN(CC)C(=O)Cc1csc(NC(=O)c2cc(-c3ncccc3C)cc(Oc3ccc(S(C)(=O)=O)cc3)c2OC(=O)C(F)(F)F)n1
• InChI: InChI=1S/C31H29F3N4O7S2/c1-5-38(6-2)25(39)16-20-17-46-30(36-20)37-28(40)23-14-19(26-18(3)8-7-13-35-26)15-24(27(23)45-29(41)31(32,33)34)44-21-9-11-22(12-10-21)47(4,42)43/h7-15,17H,5-6,16H2,1-4H3,(H,36,37,40)
• InChIKey: SYTBDUHVCINYAQ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.72
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate (CID 142720259) is [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate is CCN(CC)C(=O)Cc1csc(NC(=O)c2cc(-c3ncccc3C)cc(Oc3ccc(S(C)(=O)=O)cc3)c2OC(=O)C(F)(F)F)n1.

What is the InChIKey of [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate?

The InChIKey is SYTBDUHVCINYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O7S2/c1-5-38(6-2)25(39)16-20-17-46-30(36-20)37-28(40)23-14-19(26-18(3)8-7-13-35-26)15-24(27(23)45-29(41)31(32,33)34)44-21-9-11-22(12-10-21)47(4,42)43/h7-15,17H,5-6,16H2,1-4H3,(H,36,37,40).

What are the key properties of [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate?

[2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 690.72 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-(diethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoyl]-4-(3-methyl-2-pyridinyl)-6-(4-methylsulfonylphenoxy)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142720259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).