N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide

C24H27ClN2O3S — CID 46006483

IUPACN-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
SMILESCCC(C)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27ClN2O3S/c1-4-17(3)27(24(29)18-7-5-16(2)6-8-18)12-19-11-20(25)9-10-22(19)30-14-23-26-21(13-28)15-31-23/h5-11,15,17,28H,4,12-14H2,1-3H3
InChIKeyCLXAMSNDUXUNHY-UHFFFAOYSA-N
MW459.01 g/mol
LogP5.62
Rot. Bonds9

About N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide

N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide (PubChem CID 46006483) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
PubChem CID46006483
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC NameN-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
SMILESCCC(C)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C24H27ClN2O3S/c1-4-17(3)27(24(29)18-7-5-16(2)6-8-18)12-19-11-20(25)9-10-22(19)30-14-23-26-21(13-28)15-31-23/h5-11,15,17,28H,4,12-14H2,1-3H3
InChIKeyCLXAMSNDUXUNHY-UHFFFAOYSA-N
XLogP5.62
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93160304
3-bromo-N-[(2S)-butan-2-yl]-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]benzamide
CID 93160283
N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 42682545
N-[(2R)-butan-2-yl]-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methylbenzamide
CID 93165309
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165239
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165132
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
CID 46006504
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]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165317
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42836750
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 93160300
4-chloro-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-propan-2-ylbenzamide
CID 46006413

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide?
The IUPAC name of N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide (CID 46006483) is N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide?
The canonical SMILES for N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide is CCC(C)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide?
The InChIKey is CLXAMSNDUXUNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-4-17(3)27(24(29)18-7-5-16(2)6-8-18)12-19-11-20(25)9-10-22(19)30-14-23-26-21(13-28)15-31-23/h5-11,15,17,28H,4,12-14H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide?
N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide has a molecular weight of 459.01 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 46006483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).