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

C22H22Cl2N2O2S — CID 93165317

IUPACN-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC[C@@H](C)N(Cc1csc(COc2cccc(Cl)c2)n1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N2O2S/c1-3-15(2)26(22(27)16-7-9-17(23)10-8-16)12-19-14-29-21(25-19)13-28-20-6-4-5-18(24)11-20/h4-11,14-15H,3,12-13H2,1-2H3/t15-/m1/s1
InChIKeySZTILBWQRIAFBY-OAHLLOKOSA-N
MW449.40 g/mol
LogP6.47
Rot. Bonds8

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

N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (PubChem CID 93165317) has the molecular formula C22H22Cl2N2O2S and a molecular weight of 449.40 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
PubChem CID93165317
Molecular FormulaC22H22Cl2N2O2S
Molecular Weight449.40 g/mol
Exact Mass448.08
IUPAC NameN-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC[C@@H](C)N(Cc1csc(COc2cccc(Cl)c2)n1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H22Cl2N2O2S/c1-3-15(2)26(22(27)16-7-9-17(23)10-8-16)12-19-14-29-21(25-19)13-28-20-6-4-5-18(24)11-20/h4-11,14-15H,3,12-13H2,1-2H3/t15-/m1/s1
InChIKeySZTILBWQRIAFBY-OAHLLOKOSA-N
XLogP6.47
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide with MolForge

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Related Compounds

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-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165132
N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 42682545
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165916
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165239
3-bromo-N-[(2S)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165281
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008357
N-butan-2-yl-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 42837406
4-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008746
N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
CID 46006483
N-[(2R)-butan-2-yl]-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]thiophene-2-carboxamide
CID 93165260
4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42837524

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (CID 93165317) is N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is CC[C@@H](C)N(Cc1csc(COc2cccc(Cl)c2)n1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The InChIKey is SZTILBWQRIAFBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2S/c1-3-15(2)26(22(27)16-7-9-17(23)10-8-16)12-19-14-29-21(25-19)13-28-20-6-4-5-18(24)11-20/h4-11,14-15H,3,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide has a molecular weight of 449.40 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is sourced from PubChem (CID 93165317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).