N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide

C23H25FN2O2S — CID 42682480

IUPACN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCc1ccc(OCc2nc(CN(C(=O)c3ccc(F)cc3)C(C)C)cs2)cc1C
InChIInChI=1S/C23H25FN2O2S/c1-15(2)26(23(27)18-6-8-19(24)9-7-18)12-20-14-29-22(25-20)13-28-21-10-5-16(3)17(4)11-21/h5-11,14-15H,12-13H2,1-4H3
InChIKeyIRMGNIKKAOTJME-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.53
Rot. Bonds7

About N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide

N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 42682480) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
PubChem CID42682480
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC NameN-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCc1ccc(OCc2nc(CN(C(=O)c3ccc(F)cc3)C(C)C)cs2)cc1C
InChIInChI=1S/C23H25FN2O2S/c1-15(2)26(23(27)18-6-8-19(24)9-7-18)12-20-14-29-22(25-20)13-28-21-10-5-16(3)17(4)11-21/h5-11,14-15H,12-13H2,1-4H3
InChIKeyIRMGNIKKAOTJME-UHFFFAOYSA-N
XLogP5.53
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 42837406
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42837405
4-fluoro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46009193
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
CID 42837404
4-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008746
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 46008919
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 46013201
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46009294
N-[(2R)-butan-2-yl]-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluorobenzamide
CID 93165343
N-butan-2-yl-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluorobenzamide
CID 46008958
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008357
N-[(2S)-butan-2-yl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 93165818

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (CID 42682480) is N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is Cc1ccc(OCc2nc(CN(C(=O)c3ccc(F)cc3)C(C)C)cs2)cc1C.
What is the InChIKey of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is IRMGNIKKAOTJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-15(2)26(23(27)18-6-8-19(24)9-7-18)12-20-14-29-22(25-20)13-28-21-10-5-16(3)17(4)11-21/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 412.53 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 42682480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).