N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide

C23H22ClF3N2O2S — CID 3608845

IUPACN-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)ccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C23H22ClF3N2O2S/c1-2-3-4-11-31-18-8-5-15(6-9-18)21(30)29-22-28-14-19(32-22)13-16-12-17(24)7-10-20(16)23(25,26)27/h5-10,12,14H,2-4,11,13H2,1H3,(H,28,29,30)
InChIKeyQXJKNETXUGMYTR-UHFFFAOYSA-N
MW482.96 g/mol
LogP7.23
Rot. Bonds9

About N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide

N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide (PubChem CID 3608845) has the molecular formula C23H22ClF3N2O2S and a molecular weight of 482.96 g/mol. Its IUPAC name is N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide
PubChem CID3608845
Molecular FormulaC23H22ClF3N2O2S
Molecular Weight482.96 g/mol
Exact Mass482.10
IUPAC NameN-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)ccc3C(F)(F)F)s2)cc1
InChIInChI=1S/C23H22ClF3N2O2S/c1-2-3-4-11-31-18-8-5-15(6-9-18)21(30)29-22-28-14-19(32-22)13-16-12-17(24)7-10-20(16)23(25,26)27/h5-10,12,14H,2-4,11,13H2,1H3,(H,28,29,30)
InChIKeyQXJKNETXUGMYTR-UHFFFAOYSA-N
XLogP7.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.96
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-ethoxybenzamide
CID 3391293
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide
CID 3928165
2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 3276355
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 2231211
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide
CID 3410900
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 3937376
N-[5-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-4-hexoxybenzamide
CID 4591087
4-hexoxy-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 5196825
4-butoxy-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 4512796
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide
CID 4540201
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
N-(5-benzyl-1,3-thiazol-2-yl)-4-propoxybenzamide
CID 4270963

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide?
The IUPAC name of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide (CID 3608845) is N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide.
What is the SMILES notation for N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide?
The canonical SMILES for N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)ccc3C(F)(F)F)s2)cc1.
What is the InChIKey of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide?
The InChIKey is QXJKNETXUGMYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N2O2S/c1-2-3-4-11-31-18-8-5-15(6-9-18)21(30)29-22-28-14-19(32-22)13-16-12-17(24)7-10-20(16)23(25,26)27/h5-10,12,14H,2-4,11,13H2,1H3,(H,28,29,30).
What are the key properties of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide?
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide has a molecular weight of 482.96 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide is sourced from PubChem (CID 3608845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).