N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide

C16H18N2O3S — CID 39072128

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C16H18N2O3S/c1-3-10(4-2)15(19)18-16-17-12(8-22-16)11-5-6-13-14(7-11)21-9-20-13/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19)
InChIKeyGGMWMMDBFDJXMM-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.91
Rot. Bonds5

About N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide (PubChem CID 39072128) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide
PubChem CID39072128
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C16H18N2O3S/c1-3-10(4-2)15(19)18-16-17-12(8-22-16)11-5-6-13-14(7-11)21-9-20-13/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19)
InChIKeyGGMWMMDBFDJXMM-UHFFFAOYSA-N
XLogP3.91
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-methylpentanamide
CID 75981896
2-ethyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 896069
2-ethyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)butanamide
CID 110441776
(2R)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 41079726
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 30726086
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-ethylbutanamide
CID 112794584
2-(1,3-benzodioxol-5-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 41107572
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-chlorophenyl)acetamide
CID 16911259
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(2,4-dimethylphenyl)acetamide
CID 7596889
4-amino-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]butanamide;hydrochloride
CID 119268544

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide (CID 39072128) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide?
The InChIKey is GGMWMMDBFDJXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-10(4-2)15(19)18-16-17-12(8-22-16)11-5-6-13-14(7-11)21-9-20-13/h5-8,10H,3-4,9H2,1-2H3,(H,17,18,19).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide has a molecular weight of 318.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-ethylbutanamide is sourced from PubChem (CID 39072128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).