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

C23H25ClN2O2S — CID 93165916

IUPACN-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1csc(COc2ccccc2C)n1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O2S/c1-4-17(3)26(23(27)18-9-11-19(24)12-10-18)13-20-15-29-22(25-20)14-28-21-8-6-5-7-16(21)2/h5-12,15,17H,4,13-14H2,1-3H3/t17-/m0/s1
InChIKeyBQMCQRGVHQCGNN-KRWDZBQOSA-N
MW428.99 g/mol
LogP6.12
Rot. Bonds8

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

N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (PubChem CID 93165916) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
PubChem CID93165916
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC NameN-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
SMILESCC[C@H](C)N(Cc1csc(COc2ccccc2C)n1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2O2S/c1-4-17(3)26(23(27)18-9-11-19(24)12-10-18)13-20-15-29-22(25-20)14-28-21-8-6-5-7-16(21)2/h5-12,15,17H,4,13-14H2,1-3H3/t17-/m0/s1
InChIKeyBQMCQRGVHQCGNN-KRWDZBQOSA-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-butan-2-yl-2-methyl-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46009415
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165239
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]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 93165818
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]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165317
N-[(2S)-butan-2-yl]-N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165197
1-butan-2-yl-3-tert-butyl-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]urea
CID 46009736
1-[(2R)-butan-2-yl]-1-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-propan-2-ylurea
CID 93166017
N-butan-2-yl-4-fluoro-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008095
N-[(2R)-butan-2-yl]-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzamide
CID 93165309
N-butan-2-yl-2-methyl-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008111

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide (CID 93165916) is N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is CC[C@H](C)N(Cc1csc(COc2ccccc2C)n1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
The InChIKey is BQMCQRGVHQCGNN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c1-4-17(3)26(23(27)18-9-11-19(24)12-10-18)13-20-15-29-22(25-20)14-28-21-8-6-5-7-16(21)2/h5-12,15,17H,4,13-14H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide?
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-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-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide is sourced from PubChem (CID 93165916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).