4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide

C14H18N2O2S — CID 126458672

IUPAC4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide
SMILESCCCNC(=O)CCCn1sc2ccccc2c1=O
InChIInChI=1S/C14H18N2O2S/c1-2-9-15-13(17)8-5-10-16-14(18)11-6-3-4-7-12(11)19-16/h3-4,6-7H,2,5,8-10H2,1H3,(H,15,17)
InChIKeyOLCHMDJHSZPMCG-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.37
Rot. Bonds6

About 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide

4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide (PubChem CID 126458672) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide.

Molecular Properties

Compound Name4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide
PubChem CID126458672
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide
SMILESCCCNC(=O)CCCn1sc2ccccc2c1=O
InChIInChI=1S/C14H18N2O2S/c1-2-9-15-13(17)8-5-10-16-14(18)11-6-3-4-7-12(11)19-16/h3-4,6-7H,2,5,8-10H2,1H3,(H,15,17)
InChIKeyOLCHMDJHSZPMCG-UHFFFAOYSA-N
XLogP2.37
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide?
The IUPAC name of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide (CID 126458672) is 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide.
What is the SMILES notation for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide?
The canonical SMILES for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide is CCCNC(=O)CCCn1sc2ccccc2c1=O.
What is the InChIKey of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide?
The InChIKey is OLCHMDJHSZPMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-2-9-15-13(17)8-5-10-16-14(18)11-6-3-4-7-12(11)19-16/h3-4,6-7H,2,5,8-10H2,1H3,(H,15,17).
What are the key properties of 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide?
4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide has a molecular weight of 278.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,2-benzothiazol-2-yl)-N-propylbutanamide is sourced from PubChem (CID 126458672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).