2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid

C18H18N2O5S — CID 119217490

IUPAC2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)Cc2csc(-c3ccc4c(c3)OCO4)n2)CCC1
InChIInChI=1S/C18H18N2O5S/c21-15(20-18(4-1-5-18)8-16(22)23)7-12-9-26-17(19-12)11-2-3-13-14(6-11)25-10-24-13/h2-3,6,9H,1,4-5,7-8,10H2,(H,20,21)(H,22,23)
InChIKeyROLALTWWZGTNKD-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.59
Rot. Bonds6

About 2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid

2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid (PubChem CID 119217490) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid
PubChem CID119217490
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)Cc2csc(-c3ccc4c(c3)OCO4)n2)CCC1
InChIInChI=1S/C18H18N2O5S/c21-15(20-18(4-1-5-18)8-16(22)23)7-12-9-26-17(19-12)11-2-3-13-14(6-11)25-10-24-13/h2-3,6,9H,1,4-5,7-8,10H2,(H,20,21)(H,22,23)
InChIKeyROLALTWWZGTNKD-UHFFFAOYSA-N
XLogP2.59
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(aminomethyl)cyclopentyl]-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119567957
2-[1-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]cyclobutyl]acetic acid
CID 119217558
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-[4-[[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]amino]oxan-4-yl]acetic acid
CID 119214943
2-[1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclobutyl]acetic acid
CID 79848391
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8776935
2-[1-[[2-(2-tert-butyl-1,3-thiazol-4-yl)acetyl]amino]cyclobutyl]acetic acid
CID 119218180
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-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 7944782
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]-N-[2-(methylamino)propyl]acetamide;dihydrochloride
CID 120826548
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119608519

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid (CID 119217490) is 2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)Cc2csc(-c3ccc4c(c3)OCO4)n2)CCC1.
What is the InChIKey of 2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid?
The InChIKey is ROLALTWWZGTNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c21-15(20-18(4-1-5-18)8-16(22)23)7-12-9-26-17(19-12)11-2-3-13-14(6-11)25-10-24-13/h2-3,6,9H,1,4-5,7-8,10H2,(H,20,21)(H,22,23).
What are the key properties of 2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid?
2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid has a molecular weight of 374.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]amino]cyclobutyl]acetic acid is sourced from PubChem (CID 119217490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).