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

C21H18ClF3N2O2S — CID 4540201

IUPACN-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)Nc1ncc(Cc2cc(Cl)ccc2C(F)(F)F)s1
InChIInChI=1S/C21H18ClF3N2O2S/c1-12(2)29-18-6-4-3-5-16(18)19(28)27-20-26-11-15(30-20)10-13-9-14(22)7-8-17(13)21(23,24)25/h3-9,11-12H,10H2,1-2H3,(H,26,27,28)
InChIKeyDKMGCPJWCKLLAA-UHFFFAOYSA-N
MW454.90 g/mol
LogP6.45
Rot. Bonds6

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

N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide (PubChem CID 4540201) has the molecular formula C21H18ClF3N2O2S and a molecular weight of 454.90 g/mol. Its IUPAC name is N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide
PubChem CID4540201
Molecular FormulaC21H18ClF3N2O2S
Molecular Weight454.90 g/mol
Exact Mass454.07
IUPAC NameN-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)Nc1ncc(Cc2cc(Cl)ccc2C(F)(F)F)s1
InChIInChI=1S/C21H18ClF3N2O2S/c1-12(2)29-18-6-4-3-5-16(18)19(28)27-20-26-11-15(30-20)10-13-9-14(22)7-8-17(13)21(23,24)25/h3-9,11-12H,10H2,1-2H3,(H,26,27,28)
InChIKeyDKMGCPJWCKLLAA-UHFFFAOYSA-N
XLogP6.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.90
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-ethoxybenzamide
CID 3891053
2-propan-2-yloxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 4306708
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-ethoxybenzamide
CID 3391293
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-pentoxybenzamide
CID 3608845
N-(5-benzyl-1,3-thiazol-2-yl)-2-(difluoromethoxy)benzamide
CID 42999638
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
CID 3685021
N-[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-phenylmethoxybenzamide
CID 5139165
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 3937376
N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2,3,4-trimethoxybenzamide
CID 112766840
5-acetamido-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 60567350

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide (CID 4540201) is N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccccc1C(=O)Nc1ncc(Cc2cc(Cl)ccc2C(F)(F)F)s1.
What is the InChIKey of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide?
The InChIKey is DKMGCPJWCKLLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O2S/c1-12(2)29-18-6-4-3-5-16(18)19(28)27-20-26-11-15(30-20)10-13-9-14(22)7-8-17(13)21(23,24)25/h3-9,11-12H,10H2,1-2H3,(H,26,27,28).
What are the key properties of N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide?
N-[5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-2-propan-2-yloxybenzamide has a molecular weight of 454.90 g/mol, XLogP of 6.45, 6 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]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 4540201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).