2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide

C30H45F3N2OS — CID 175070160

IUPAC2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)Nc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H45F3N2OS/c1-3-5-7-9-11-12-14-16-18-24(17-15-13-10-8-6-4-2)28(36)34-27-23-37-29(35-27)25-19-21-26(22-20-25)30(31,32)33/h19-24H,3-18H2,1-2H3,(H,34,36)
InChIKeyAHVOAKWFORLWFZ-UHFFFAOYSA-N
MW538.76 g/mol
LogP10.66
Rot. Bonds19

About 2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide

2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide (PubChem CID 175070160) has the molecular formula C30H45F3N2OS and a molecular weight of 538.76 g/mol. Its IUPAC name is 2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide.

Molecular Properties

Compound Name2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide
PubChem CID175070160
Molecular FormulaC30H45F3N2OS
Molecular Weight538.76 g/mol
Exact Mass538.32
IUPAC Name2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)Nc1csc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C30H45F3N2OS/c1-3-5-7-9-11-12-14-16-18-24(17-15-13-10-8-6-4-2)28(36)34-27-23-37-29(35-27)25-19-21-26(22-20-25)30(31,32)33/h19-24H,3-18H2,1-2H3,(H,34,36)
InChIKeyAHVOAKWFORLWFZ-UHFFFAOYSA-N
XLogP10.66
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide?
The IUPAC name of 2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide (CID 175070160) is 2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide.
What is the SMILES notation for 2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide?
The canonical SMILES for 2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide is CCCCCCCCCCC(CCCCCCCC)C(=O)Nc1csc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide?
The InChIKey is AHVOAKWFORLWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F3N2OS/c1-3-5-7-9-11-12-14-16-18-24(17-15-13-10-8-6-4-2)28(36)34-27-23-37-29(35-27)25-19-21-26(22-20-25)30(31,32)33/h19-24H,3-18H2,1-2H3,(H,34,36).
What are the key properties of 2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide?
2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide has a molecular weight of 538.76 g/mol, XLogP of 10.66, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-N-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]dodecanamide is sourced from PubChem (CID 175070160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).