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

C25H27ClN2O5S — CID 46006503

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc(Cl)ccc1OCc1nc(CO)cs1
InChIInChI=1S/C25H27ClN2O5S/c1-16(2)7-25(30)28(10-17-3-5-22-23(8-17)33-15-32-22)11-18-9-19(26)4-6-21(18)31-13-24-27-20(12-29)14-34-24/h3-6,8-9,14,16,29H,7,10-13,15H2,1-2H3
InChIKeySQRHQPQXRNAERT-UHFFFAOYSA-N
MW503.02 g/mol
LogP5.17
Rot. Bonds10

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

N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbutanamide (PubChem CID 46006503) has the molecular formula C25H27ClN2O5S and a molecular weight of 503.02 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]-3-methylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbutanamide
PubChem CID46006503
Molecular FormulaC25H27ClN2O5S
Molecular Weight503.02 g/mol
Exact Mass502.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc(Cl)ccc1OCc1nc(CO)cs1
InChIInChI=1S/C25H27ClN2O5S/c1-16(2)7-25(30)28(10-17-3-5-22-23(8-17)33-15-32-22)11-18-9-19(26)4-6-21(18)31-13-24-27-20(12-29)14-34-24/h3-6,8-9,14,16,29H,7,10-13,15H2,1-2H3
InChIKeySQRHQPQXRNAERT-UHFFFAOYSA-N
XLogP5.17
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.02
LogP ≤ 55.17
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]-4-methylbenzamide
CID 46006504
N-[(4-fluorophenyl)methyl]-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-3-methylbutanamide
CID 46006438
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 42836776
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]-4-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 93160304
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]-N-(2-morpholin-4-ylethyl)propanamide
CID 46150157
4-chloro-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-propan-2-ylbenzamide
CID 46006413
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylacetamide
CID 55445857
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 93160300
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-fluoro-N-(1-phenylethyl)benzamide
CID 46006494
N-(furan-2-ylmethyl)-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-2-methylpropanamide
CID 46006387

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]-3-methylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbutanamide (CID 46006503) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbutanamide.
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]-3-methylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbutanamide is CC(C)CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc(Cl)ccc1OCc1nc(CO)cs1.
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]-3-methylbutanamide?
The InChIKey is SQRHQPQXRNAERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O5S/c1-16(2)7-25(30)28(10-17-3-5-22-23(8-17)33-15-32-22)11-18-9-19(26)4-6-21(18)31-13-24-27-20(12-29)14-34-24/h3-6,8-9,14,16,29H,7,10-13,15H2,1-2H3.
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]-3-methylbutanamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-3-methylbutanamide has a molecular weight of 503.02 g/mol, XLogP of 5.17, 10 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]-3-methylbutanamide is sourced from PubChem (CID 46006503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).