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

C15H20N2O2S — CID 20887966

IUPACN-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
SMILESCCCCNC(=O)CCCn1sc2ccccc2c1=O
InChIInChI=1S/C15H20N2O2S/c1-2-3-10-16-14(18)9-6-11-17-15(19)12-7-4-5-8-13(12)20-17/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,18)
InChIKeyPHBUKEYXRDBXIV-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.76
Rot. Bonds7

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

N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 20887966) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
PubChem CID20887966
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC NameN-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide
SMILESCCCCNC(=O)CCCn1sc2ccccc2c1=O
InChIInChI=1S/C15H20N2O2S/c1-2-3-10-16-14(18)9-6-11-17-15(19)12-7-4-5-8-13(12)20-17/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,18)
InChIKeyPHBUKEYXRDBXIV-UHFFFAOYSA-N
XLogP2.76
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The IUPAC name of N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide (CID 20887966) is N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide is CCCCNC(=O)CCCn1sc2ccccc2c1=O.
What is the InChIKey of N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
The InChIKey is PHBUKEYXRDBXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-2-3-10-16-14(18)9-6-11-17-15(19)12-7-4-5-8-13(12)20-17/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,16,18).
What are the key properties of N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide?
N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 292.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(3-oxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 20887966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).