3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

C22H22FN3O2S — CID 46690274

IUPAC3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESC=CCN(C(=O)CCc1ncc(-c2ccc(F)cc2)o1)c1nc2c(s1)CCCC2
InChIInChI=1S/C22H22FN3O2S/c1-2-13-26(22-25-17-5-3-4-6-19(17)29-22)21(27)12-11-20-24-14-18(28-20)15-7-9-16(23)10-8-15/h2,7-10,14H,1,3-6,11-13H2
InChIKeyQJOSJLIYKMILMM-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.97
Rot. Bonds7

About 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide

3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 46690274) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
PubChem CID46690274
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
SMILESC=CCN(C(=O)CCc1ncc(-c2ccc(F)cc2)o1)c1nc2c(s1)CCCC2
InChIInChI=1S/C22H22FN3O2S/c1-2-13-26(22-25-17-5-3-4-6-19(17)29-22)21(27)12-11-20-24-14-18(28-20)15-7-9-16(23)10-8-15/h2,7-10,14H,1,3-6,11-13H2
InChIKeyQJOSJLIYKMILMM-UHFFFAOYSA-N
XLogP4.97
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 38916336
3-(1,3-dioxoisoindol-2-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 8501445
N-[(4-fluorophenyl)methyl]-N-methyl-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 51075029
3-(2-nitroanilino)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 24627468
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31850784
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 94556875
2-(9-oxoacridin-10-yl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 43038353
N-ethyl-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-(2-hydroxyethyl)propanamide
CID 78855488
N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thieno[2,3-c]pyridine-7-carboxamide
CID 126825670
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 35437793
N-[(3,4-dimethoxyphenyl)methyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 18145565
N-[(5-chlorothiophen-2-yl)methyl]-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enylpropanamide
CID 55494569

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide (CID 46690274) is 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is C=CCN(C(=O)CCc1ncc(-c2ccc(F)cc2)o1)c1nc2c(s1)CCCC2.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is QJOSJLIYKMILMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-2-13-26(22-25-17-5-3-4-6-19(17)29-22)21(27)12-11-20-24-14-18(28-20)15-7-9-16(23)10-8-15/h2,7-10,14H,1,3-6,11-13H2.
What are the key properties of 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide?
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 411.50 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 46690274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).