3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid

C16H16N2O5S — CID 119362392

IUPAC3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1csc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H16N2O5S/c1-18(5-4-14(19)20)16(21)11-9-24-15(17-11)10-2-3-12-13(8-10)23-7-6-22-12/h2-3,8-9H,4-7H2,1H3,(H,19,20)
InChIKeyNUHDLIPPVYWESK-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.13
Rot. Bonds5

About 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid (PubChem CID 119362392) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid
PubChem CID119362392
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1csc(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C16H16N2O5S/c1-18(5-4-14(19)20)16(21)11-9-24-15(17-11)10-2-3-12-13(8-10)23-7-6-22-12/h2-3,8-9H,4-7H2,1H3,(H,19,20)
InChIKeyNUHDLIPPVYWESK-UHFFFAOYSA-N
XLogP2.13
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119501589
3-[methyl-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119362647
N-(2-amino-2-ethylbutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119641293
2-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 122067342
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-piperidin-4-yl-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119824275
2-(1,3-benzodioxol-5-yl)-N-methyl-N-phenylmethoxy-1,3-thiazole-4-carboxamide
CID 99702126
N-[3-(aminomethyl)pentan-3-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119569947
3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
CID 97324518
3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119207121
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120943497
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-ol
CID 116889740

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid (CID 119362392) is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1csc(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid?
The InChIKey is NUHDLIPPVYWESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-18(5-4-14(19)20)16(21)11-9-24-15(17-11)10-2-3-12-13(8-10)23-7-6-22-12/h2-3,8-9H,4-7H2,1H3,(H,19,20).
What are the key properties of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid?
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid has a molecular weight of 348.38 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).