3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide

C20H22N2O2S — CID 55920680

IUPAC3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
SMILESCOc1ccc(CCCNC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N2O2S/c1-24-16-10-8-15(9-11-16)5-4-14-21-19(23)12-13-20-22-17-6-2-3-7-18(17)25-20/h2-3,6-11H,4-5,12-14H2,1H3,(H,21,23)
InChIKeyXIHADSCPYCEADY-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.99
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide (PubChem CID 55920680) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
PubChem CID55920680
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
SMILESCOc1ccc(CCCNC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H22N2O2S/c1-24-16-10-8-15(9-11-16)5-4-14-21-19(23)12-13-20-22-17-6-2-3-7-18(17)25-20/h2-3,6-11H,4-5,12-14H2,1H3,(H,21,23)
InChIKeyXIHADSCPYCEADY-UHFFFAOYSA-N
XLogP3.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide 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

3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(3-methoxyphenyl)acetamide
CID 46426483
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 51277052
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 8801666
1,3-benzothiazol-2-ylmethyl-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 8801665
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-methoxyethylamino)-2-oxoethyl]propanamide
CID 24542870
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide (CID 55920680) is 3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide is COc1ccc(CCCNC(=O)CCc2nc3ccccc3s2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide?
The InChIKey is XIHADSCPYCEADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-24-16-10-8-15(9-11-16)5-4-14-21-19(23)12-13-20-22-17-6-2-3-7-18(17)25-20/h2-3,6-11H,4-5,12-14H2,1H3,(H,21,23).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide has a molecular weight of 354.48 g/mol, XLogP of 3.99, 8 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-[3-(4-methoxyphenyl)propyl]propanamide is sourced from PubChem (CID 55920680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).