N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide

C25H29F3N4O2S — CID 58791444

IUPACN-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide
SMILESCCCCCCC(C)Oc1ccc(Nc2nc(-c3ccc(NC(C)=O)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O2S/c1-4-5-6-7-8-16(2)34-22-11-10-19(13-20(22)25(26,27)28)31-24-32-21(15-35-24)18-9-12-23(29-14-18)30-17(3)33/h9-16H,4-8H2,1-3H3,(H,31,32)(H,29,30,33)
InChIKeyUPIXIDUQBCKEGT-UHFFFAOYSA-N
MW506.59 g/mol
LogP7.66
Rot. Bonds11

About N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide

N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide (PubChem CID 58791444) has the molecular formula C25H29F3N4O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide
PubChem CID58791444
Molecular FormulaC25H29F3N4O2S
Molecular Weight506.59 g/mol
Exact Mass506.20
IUPAC NameN-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide
SMILESCCCCCCC(C)Oc1ccc(Nc2nc(-c3ccc(NC(C)=O)nc3)cs2)cc1C(F)(F)F
InChIInChI=1S/C25H29F3N4O2S/c1-4-5-6-7-8-16(2)34-22-11-10-19(13-20(22)25(26,27)28)31-24-32-21(15-35-24)18-9-12-23(29-14-18)30-17(3)33/h9-16H,4-8H2,1-3H3,(H,31,32)(H,29,30,33)
InChIKeyUPIXIDUQBCKEGT-UHFFFAOYSA-N
XLogP7.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 57.66
H-Bond Donors ≤ 52
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 N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide (CID 58791444) is N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide is CCCCCCC(C)Oc1ccc(Nc2nc(-c3ccc(NC(C)=O)nc3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide?
The InChIKey is UPIXIDUQBCKEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2S/c1-4-5-6-7-8-16(2)34-22-11-10-19(13-20(22)25(26,27)28)31-24-32-21(15-35-24)18-9-12-23(29-14-18)30-17(3)33/h9-16H,4-8H2,1-3H3,(H,31,32)(H,29,30,33).
What are the key properties of N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide?
N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide has a molecular weight of 506.59 g/mol, XLogP of 7.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-octan-2-yloxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 58791444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).