2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid

C18H21N3O5S — CID 122039167

IUPAC2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
SMILESCC(=O)NCCN(Cc1csc(-c2ccc3c(c2)OCO3)n1)C(C)C(=O)O
InChIInChI=1S/C18H21N3O5S/c1-11(18(23)24)21(6-5-19-12(2)22)8-14-9-27-17(20-14)13-3-4-15-16(7-13)26-10-25-15/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyCMNWWBOAAKNRSU-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.95
Rot. Bonds8

About 2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid

2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid (PubChem CID 122039167) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
PubChem CID122039167
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid
SMILESCC(=O)NCCN(Cc1csc(-c2ccc3c(c2)OCO3)n1)C(C)C(=O)O
InChIInChI=1S/C18H21N3O5S/c1-11(18(23)24)21(6-5-19-12(2)22)8-14-9-27-17(20-14)13-3-4-15-16(7-13)26-10-25-15/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyCMNWWBOAAKNRSU-UHFFFAOYSA-N
XLogP1.95
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]propanoic acid
CID 119207121
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[2-(methylamino)propyl]acetamide;dihydrochloride
CID 120826548
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
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
N-(1-aminopropan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584696
3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol
CID 111448609
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]methyl-(2-methoxyethyl)amino]acetamide
CID 51108032
(3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol
CID 97318460
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-[cyclopropyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 122067342

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid (CID 122039167) is 2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid is CC(=O)NCCN(Cc1csc(-c2ccc3c(c2)OCO3)n1)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
The InChIKey is CMNWWBOAAKNRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-11(18(23)24)21(6-5-19-12(2)22)8-14-9-27-17(20-14)13-3-4-15-16(7-13)26-10-25-15/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid?
2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid has a molecular weight of 391.45 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 122039167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).