N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide

C21H22N2O3S2 — CID 134052797

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
SMILESCC(C)C(NC(=O)Cc1csc(-c2cccs2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O3S2/c1-13(2)20(14-5-6-16-17(10-14)26-8-7-25-16)23-19(24)11-15-12-28-21(22-15)18-4-3-9-27-18/h3-6,9-10,12-13,20H,7-8,11H2,1-2H3,(H,23,24)
InChIKeyMQMUDDZHPLZYJA-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.70
Rot. Bonds6

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide (PubChem CID 134052797) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
PubChem CID134052797
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
SMILESCC(C)C(NC(=O)Cc1csc(-c2cccs2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H22N2O3S2/c1-13(2)20(14-5-6-16-17(10-14)26-8-7-25-16)23-19(24)11-15-12-28-21(22-15)18-4-3-9-27-18/h3-6,9-10,12-13,20H,7-8,11H2,1-2H3,(H,23,24)
InChIKeyMQMUDDZHPLZYJA-UHFFFAOYSA-N
XLogP4.70
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 8850656
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 17494811
N-(5-methylhexan-2-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 18197973
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 96548679
2-[[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 43170823
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetamide
CID 51205416
N-(4-hydroxybutan-2-yl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 81048947
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 43067793
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 75414487
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55360928

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide (CID 134052797) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide is CC(C)C(NC(=O)Cc1csc(-c2cccs2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
The InChIKey is MQMUDDZHPLZYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-13(2)20(14-5-6-16-17(10-14)26-8-7-25-16)23-19(24)11-15-12-28-21(22-15)18-4-3-9-27-18/h3-6,9-10,12-13,20H,7-8,11H2,1-2H3,(H,23,24).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide has a molecular weight of 414.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 134052797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).