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

C28H25ClN2O5S — CID 46006504

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc(Cl)ccc2OCc2nc(CO)cs2)cc1
InChIInChI=1S/C28H25ClN2O5S/c1-18-2-5-20(6-3-18)28(33)31(12-19-4-8-25-26(10-19)36-17-35-25)13-21-11-22(29)7-9-24(21)34-15-27-30-23(14-32)16-37-27/h2-11,16,32H,12-15,17H2,1H3
InChIKeyAHLLDYKLXYWMAD-UHFFFAOYSA-N
MW537.04 g/mol
LogP5.75
Rot. Bonds9

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide (PubChem CID 46006504) has the molecular formula C28H25ClN2O5S and a molecular weight of 537.04 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
PubChem CID46006504
Molecular FormulaC28H25ClN2O5S
Molecular Weight537.04 g/mol
Exact Mass536.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc(Cl)ccc2OCc2nc(CO)cs2)cc1
InChIInChI=1S/C28H25ClN2O5S/c1-18-2-5-20(6-3-18)28(33)31(12-19-4-8-25-26(10-19)36-17-35-25)13-21-11-22(29)7-9-24(21)34-15-27-30-23(14-32)16-37-27/h2-11,16,32H,12-15,17H2,1H3
InChIKeyAHLLDYKLXYWMAD-UHFFFAOYSA-N
XLogP5.75
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbutanamide
CID 46006503
N-butan-2-yl-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide
CID 46006483
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
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 42836776
4-chloro-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-propan-2-ylbenzamide
CID 46006413
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 42836750
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(2,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 46266171
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 42724439
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-N-(2-morpholin-4-ylethyl)propanamide
CID 46150157
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-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 93160300
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 55445857

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide (CID 46006504) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc(Cl)ccc2OCc2nc(CO)cs2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide?
The InChIKey is AHLLDYKLXYWMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5S/c1-18-2-5-20(6-3-18)28(33)31(12-19-4-8-25-26(10-19)36-17-35-25)13-21-11-22(29)7-9-24(21)34-15-27-30-23(14-32)16-37-27/h2-11,16,32H,12-15,17H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide has a molecular weight of 537.04 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-4-methylbenzamide is sourced from PubChem (CID 46006504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).