methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate

C17H22N2O2S — CID 169110058

IUPACmethyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate
SMILESCOC(=O)CCc1ncc(-c2ccc(CCCCN)cc2)s1
InChIInChI=1S/C17H22N2O2S/c1-21-17(20)10-9-16-19-12-15(22-16)14-7-5-13(6-8-14)4-2-3-11-18/h5-8,12H,2-4,9-11,18H2,1H3
InChIKeyARJJUMWBRQVEAY-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.20
Rot. Bonds8

About methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate

methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate (PubChem CID 169110058) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate
PubChem CID169110058
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Namemethyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate
SMILESCOC(=O)CCc1ncc(-c2ccc(CCCCN)cc2)s1
InChIInChI=1S/C17H22N2O2S/c1-21-17(20)10-9-16-19-12-15(22-16)14-7-5-13(6-8-14)4-2-3-11-18/h5-8,12H,2-4,9-11,18H2,1H3
InChIKeyARJJUMWBRQVEAY-UHFFFAOYSA-N
XLogP3.20
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate?
The IUPAC name of methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate (CID 169110058) is methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate.
What is the SMILES notation for methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate?
The canonical SMILES for methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate is COC(=O)CCc1ncc(-c2ccc(CCCCN)cc2)s1.
What is the InChIKey of methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate?
The InChIKey is ARJJUMWBRQVEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-21-17(20)10-9-16-19-12-15(22-16)14-7-5-13(6-8-14)4-2-3-11-18/h5-8,12H,2-4,9-11,18H2,1H3.
What are the key properties of methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate?
methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate has a molecular weight of 318.44 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[4-(4-aminobutyl)phenyl]-1,3-thiazol-2-yl]propanoate is sourced from PubChem (CID 169110058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).