N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide

C13H16N2O3S — CID 2150761

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCCC(=O)Nc1nc2c(OC)ccc(OC)c2s1
InChIInChI=1S/C13H16N2O3S/c1-4-5-10(16)14-13-15-11-8(17-2)6-7-9(18-3)12(11)19-13/h6-7H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyMDOQCFJROVXFBW-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.05
Rot. Bonds5

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 2150761) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID2150761
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCCC(=O)Nc1nc2c(OC)ccc(OC)c2s1
InChIInChI=1S/C13H16N2O3S/c1-4-5-10(16)14-13-15-11-8(17-2)6-7-9(18-3)12(11)19-13/h6-7H,4-5H2,1-3H3,(H,14,15,16)
InChIKeyMDOQCFJROVXFBW-UHFFFAOYSA-N
XLogP3.05
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide (CID 2150761) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide is CCCC(=O)Nc1nc2c(OC)ccc(OC)c2s1.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is MDOQCFJROVXFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-4-5-10(16)14-13-15-11-8(17-2)6-7-9(18-3)12(11)19-13/h6-7H,4-5H2,1-3H3,(H,14,15,16).
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 280.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 2150761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).