3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide

C19H20N2O2S — CID 9366484

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2O2S/c1-14-6-8-15(9-7-14)23-13-12-20-18(22)10-11-19-21-16-4-2-3-5-17(16)24-19/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyXXTYJADBPNNUFC-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.73
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide (PubChem CID 9366484) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
PubChem CID9366484
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2O2S/c1-14-6-8-15(9-7-14)23-13-12-20-18(22)10-11-19-21-16-4-2-3-5-17(16)24-19/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyXXTYJADBPNNUFC-UHFFFAOYSA-N
XLogP3.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 29361749
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870
3-(1,3-benzothiazol-2-yl)-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115699694
3-(1,3-benzothiazol-2-yl)-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 60654358
3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7980639
2-(1,3-benzothiazol-2-ylmethoxy)-N-[2-(4-chlorophenoxy)ethyl]acetamide
CID 24548350
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 41328325
N-[2-(4-methylphenoxy)ethyl]-3-phenylpropanamide
CID 5227207
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 76859799

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide (CID 9366484) is 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide is Cc1ccc(OCCNC(=O)CCc2nc3ccccc3s2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide?
The InChIKey is XXTYJADBPNNUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-14-6-8-15(9-7-14)23-13-12-20-18(22)10-11-19-21-16-4-2-3-5-17(16)24-19/h2-9H,10-13H2,1H3,(H,20,22).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide has a molecular weight of 340.45 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 9366484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).