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

C22H23FN4O2S — CID 38916336

IUPAC4-[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
SMILESC=CCN(C(=O)CCCc1nc(-c2ccc(F)cc2)no1)c1nc2c(s1)CCCC2
InChIInChI=1S/C22H23FN4O2S/c1-2-14-27(22-24-17-6-3-4-7-18(17)30-22)20(28)9-5-8-19-25-21(26-29-19)15-10-12-16(23)13-11-15/h2,10-13H,1,3-9,14H2
InChIKeyWHLXUZJEKMGRCM-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.75
Rot. Bonds8

About 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

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 (PubChem CID 38916336) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID38916336
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name4-[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
SMILESC=CCN(C(=O)CCCc1nc(-c2ccc(F)cc2)no1)c1nc2c(s1)CCCC2
InChIInChI=1S/C22H23FN4O2S/c1-2-14-27(22-24-17-6-3-4-7-18(17)30-22)20(28)9-5-8-19-25-21(26-29-19)15-10-12-16(23)13-11-15/h2,10-13H,1,3-9,14H2
InChIKeyWHLXUZJEKMGRCM-UHFFFAOYSA-N
XLogP4.75
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 46453328
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
N-(2-amino-2-methylpropyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 119628613
N-[2-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]ethyl]furan-2-carboxamide
CID 55688084
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-hydroxycyclohexyl)butanamide
CID 110890082
N-(1,3-benzothiazol-2-yl)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 16566675
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enyl-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 38911730
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(furan-2-yl)-2-hydroxyethyl]butanamide
CID 78872121
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-naphthalen-1-ylbutanamide
CID 38886258
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)butanamide
CID 38925171

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(C(=O)CCCc1nc(-c2ccc(F)cc2)no1)c1nc2c(s1)CCCC2.
What is the InChIKey of 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?
The InChIKey is WHLXUZJEKMGRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-2-14-27(22-24-17-6-3-4-7-18(17)30-22)20(28)9-5-8-19-25-21(26-29-19)15-10-12-16(23)13-11-15/h2,10-13H,1,3-9,14H2.
What are the key properties of 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?
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 has a molecular weight of 426.52 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 38916336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).