N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide

C19H22N2O3S — CID 3155114

IUPACN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C19H22N2O3S/c1-4-15(24-12-8-6-5-7-9-12)17(23)21-18-20-13-10-19(2,3)11-14(22)16(13)25-18/h5-9,15H,4,10-11H2,1-3H3,(H,20,21,23)
InChIKeyBSUXGZTXJWZSKT-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.09
Rot. Bonds5

About N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide

N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide (PubChem CID 3155114) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
PubChem CID3155114
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C19H22N2O3S/c1-4-15(24-12-8-6-5-7-9-12)17(23)21-18-20-13-10-19(2,3)11-14(22)16(13)25-18/h5-9,15H,4,10-11H2,1-3H3,(H,20,21,23)
InChIKeyBSUXGZTXJWZSKT-UHFFFAOYSA-N
XLogP4.09
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide?
The IUPAC name of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide (CID 3155114) is N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide.
What is the SMILES notation for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide?
The canonical SMILES for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide?
The InChIKey is BSUXGZTXJWZSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-4-15(24-12-8-6-5-7-9-12)17(23)21-18-20-13-10-19(2,3)11-14(22)16(13)25-18/h5-9,15H,4,10-11H2,1-3H3,(H,20,21,23).
What are the key properties of N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide?
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide has a molecular weight of 358.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-phenoxybutanamide is sourced from PubChem (CID 3155114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).