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

C18H22N2O3S — CID 96548679

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](C)NC(=O)Cc1csc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N2O3S/c1-11(2)12(3)19-17(21)9-14-10-24-18(20-14)13-4-5-15-16(8-13)23-7-6-22-15/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyQPAHARGGQISSFX-GFCCVEGCSA-N
MW346.45 g/mol
LogP3.28
Rot. Bonds5

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

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide (PubChem CID 96548679) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
PubChem CID96548679
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
SMILESCC(C)[C@@H](C)NC(=O)Cc1csc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N2O3S/c1-11(2)12(3)19-17(21)9-14-10-24-18(20-14)13-4-5-15-16(8-13)23-7-6-22-15/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyQPAHARGGQISSFX-GFCCVEGCSA-N
XLogP3.28
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 8850656
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55360928
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 75375495
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-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 9100738
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride
CID 120826548
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
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119608519
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 33141890
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8776935
3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119207121

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide (CID 96548679) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide is CC(C)[C@@H](C)NC(=O)Cc1csc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
The InChIKey is QPAHARGGQISSFX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11(2)12(3)19-17(21)9-14-10-24-18(20-14)13-4-5-15-16(8-13)23-7-6-22-15/h4-5,8,10-12H,6-7,9H2,1-3H3,(H,19,21)/t12-/m1/s1.
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide has a molecular weight of 346.45 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide is sourced from PubChem (CID 96548679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).