N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide

C23H25ClN2O2S — CID 42682545

IUPACN-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCCC(C)N(Cc1csc(COc2ccc(C)cc2)n1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O2S/c1-4-17(3)26(23(27)18-7-9-19(24)10-8-18)13-20-15-29-22(25-20)14-28-21-11-5-16(2)6-12-21/h5-12,15,17H,4,13-14H2,1-3H3
InChIKeyRZTQVEYVUVGAGJ-UHFFFAOYSA-N
MW428.99 g/mol
LogP6.12
Rot. Bonds8

About N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide

N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (PubChem CID 42682545) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
PubChem CID42682545
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC NameN-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCCC(C)N(Cc1csc(COc2ccc(C)cc2)n1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O2S/c1-4-17(3)26(23(27)18-7-9-19(24)10-8-18)13-20-15-29-22(25-20)14-28-21-11-5-16(2)6-12-21/h5-12,15,17H,4,13-14H2,1-3H3
InChIKeyRZTQVEYVUVGAGJ-UHFFFAOYSA-N
XLogP6.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165132
N-[(2R)-butan-2-yl]-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzamide
CID 93165309
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165317
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165916
N-[(2R)-butan-2-yl]-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165865
N-[(2S)-butan-2-yl]-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]acetamide
CID 93165866
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165239
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008357
N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
CID 46006483
N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46009294
N-[(2S)-butan-2-yl]-N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzenesulfonamide
CID 93166030
N-butan-2-yl-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 42837406

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The IUPAC name of N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (CID 42682545) is N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is CCC(C)N(Cc1csc(COc2ccc(C)cc2)n1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The InChIKey is RZTQVEYVUVGAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c1-4-17(3)26(23(27)18-7-9-19(24)10-8-18)13-20-15-29-22(25-20)14-28-21-11-5-16(2)6-12-21/h5-12,15,17H,4,13-14H2,1-3H3.
What are the key properties of N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide has a molecular weight of 428.99 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is sourced from PubChem (CID 42682545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).