2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide

C27H33F3N4O2S — CID 24896323

IUPAC2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
SMILESCCCCCCCCOc1ccc(N(C(=O)CN(C)C)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C27H33F3N4O2S/c1-4-5-6-7-8-9-15-36-24-13-12-21(16-22(24)27(28,29)30)34(25(35)18-33(2)3)26-32-23(19-37-26)20-11-10-14-31-17-20/h10-14,16-17,19H,4-9,15,18H2,1-3H3
InChIKeyJOKHDLWQMLHZAQ-UHFFFAOYSA-N
MW534.65 g/mol
LogP7.19
Rot. Bonds13

About 2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide

2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide (PubChem CID 24896323) has the molecular formula C27H33F3N4O2S and a molecular weight of 534.65 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
PubChem CID24896323
Molecular FormulaC27H33F3N4O2S
Molecular Weight534.65 g/mol
Exact Mass534.23
IUPAC Name2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide
SMILESCCCCCCCCOc1ccc(N(C(=O)CN(C)C)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C27H33F3N4O2S/c1-4-5-6-7-8-9-15-36-24-13-12-21(16-22(24)27(28,29)30)34(25(35)18-33(2)3)26-32-23(19-37-26)20-11-10-14-31-17-20/h10-14,16-17,19H,4-9,15,18H2,1-3H3
InChIKeyJOKHDLWQMLHZAQ-UHFFFAOYSA-N
XLogP7.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide (CID 24896323) is 2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide is CCCCCCCCOc1ccc(N(C(=O)CN(C)C)c2nc(-c3cccnc3)cs2)cc1C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
The InChIKey is JOKHDLWQMLHZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2S/c1-4-5-6-7-8-9-15-36-24-13-12-21(16-22(24)27(28,29)30)34(25(35)18-33(2)3)26-32-23(19-37-26)20-11-10-14-31-17-20/h10-14,16-17,19H,4-9,15,18H2,1-3H3.
What are the key properties of 2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide?
2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide has a molecular weight of 534.65 g/mol, XLogP of 7.19, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 24896323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).