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

C26H31F3N4O2S — CID 58791626

IUPACN-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cnc(NC(C)=O)c(C)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C26H31F3N4O2S/c1-4-5-6-7-8-9-12-35-23-11-10-20(14-21(23)26(27,28)29)32-25-33-22(16-36-25)19-13-17(2)24(30-15-19)31-18(3)34/h10-11,13-16H,4-9,12H2,1-3H3,(H,32,33)(H,30,31,34)
InChIKeyJOROMHUCDQLOLY-UHFFFAOYSA-N
MW520.62 g/mol
LogP7.97
Rot. Bonds12

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

N-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide (PubChem CID 58791626) has the molecular formula C26H31F3N4O2S and a molecular weight of 520.62 g/mol. Its IUPAC name is N-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide
PubChem CID58791626
Molecular FormulaC26H31F3N4O2S
Molecular Weight520.62 g/mol
Exact Mass520.21
IUPAC NameN-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cnc(NC(C)=O)c(C)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C26H31F3N4O2S/c1-4-5-6-7-8-9-12-35-23-11-10-20(14-21(23)26(27,28)29)32-25-33-22(16-36-25)19-13-17(2)24(30-15-19)31-18(3)34/h10-11,13-16H,4-9,12H2,1-3H3,(H,32,33)(H,30,31,34)
InChIKeyJOROMHUCDQLOLY-UHFFFAOYSA-N
XLogP7.97
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 57.97
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-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide (CID 58791626) is N-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide is CCCCCCCCOc1ccc(Nc2nc(-c3cnc(NC(C)=O)c(C)c3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide?
The InChIKey is JOROMHUCDQLOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2S/c1-4-5-6-7-8-9-12-35-23-11-10-20(14-21(23)26(27,28)29)32-25-33-22(16-36-25)19-13-17(2)24(30-15-19)31-18(3)34/h10-11,13-16H,4-9,12H2,1-3H3,(H,32,33)(H,30,31,34).
What are the key properties of N-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide?
N-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide has a molecular weight of 520.62 g/mol, XLogP of 7.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-[2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 58791626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).