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

C22H20ClF3N2O2S — CID 3276355

IUPAC2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCOc1ccccc1C(=O)Nc1ncc(Cc2cc(Cl)ccc2C(F)(F)F)s1
InChIInChI=1S/C22H20ClF3N2O2S/c1-2-3-10-30-19-7-5-4-6-17(19)20(29)28-21-27-13-16(31-21)12-14-11-15(23)8-9-18(14)22(24,25)26/h4-9,11,13H,2-3,10,12H2,1H3,(H,27,28,29)
InChIKeyUNKAZYLLWJSGSD-UHFFFAOYSA-N
MW468.93 g/mol
LogP6.84
Rot. Bonds8

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

2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 3276355) has the molecular formula C22H20ClF3N2O2S and a molecular weight of 468.93 g/mol. Its IUPAC name is 2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID3276355
Molecular FormulaC22H20ClF3N2O2S
Molecular Weight468.93 g/mol
Exact Mass468.09
IUPAC Name2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
SMILESCCCCOc1ccccc1C(=O)Nc1ncc(Cc2cc(Cl)ccc2C(F)(F)F)s1
InChIInChI=1S/C22H20ClF3N2O2S/c1-2-3-10-30-19-7-5-4-6-17(19)20(29)28-21-27-13-16(31-21)12-14-11-15(23)8-9-18(14)22(24,25)26/h4-9,11,13H,2-3,10,12H2,1H3,(H,27,28,29)
InChIKeyUNKAZYLLWJSGSD-UHFFFAOYSA-N
XLogP6.84
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.93
LogP ≤ 56.84
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]-2-propan-2-yloxybenzamide
CID 4540201
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide
CID 3608845
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-ethoxybenzamide
CID 3891053
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 2231211
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-ethoxybenzamide
CID 3391293
N-(5-benzyl-1,3-thiazol-2-yl)-2-butoxybenzamide
CID 4254438
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-heptoxybenzamide
CID 3928165
N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-propoxybenzamide
CID 4651810
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-phenylmethoxybenzamide
CID 5139165
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-ethoxybenzamide
CID 3497765
N-[5-chloro-2-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 836677
2-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 18854016

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide (CID 3276355) is 2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is CCCCOc1ccccc1C(=O)Nc1ncc(Cc2cc(Cl)ccc2C(F)(F)F)s1.
What is the InChIKey of 2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is UNKAZYLLWJSGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2S/c1-2-3-10-30-19-7-5-4-6-17(19)20(29)28-21-27-13-16(31-21)12-14-11-15(23)8-9-18(14)22(24,25)26/h4-9,11,13H,2-3,10,12H2,1H3,(H,27,28,29).
What are the key properties of 2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide?
2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 468.93 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 3276355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).