4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide

C18H17ClN2O2S — CID 19218842

IUPAC4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
SMILESCc1cccc2sc(NC(=O)CCCOc3ccc(Cl)cc3)nc12
InChIInChI=1S/C18H17ClN2O2S/c1-12-4-2-5-15-17(12)21-18(24-15)20-16(22)6-3-11-23-14-9-7-13(19)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H,20,21,22)
InChIKeyGNHVBRSLVQGKHR-UHFFFAOYSA-N
MW360.87 g/mol
LogP5.06
Rot. Bonds6

About 4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide

4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 19218842) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID19218842
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide
SMILESCc1cccc2sc(NC(=O)CCCOc3ccc(Cl)cc3)nc12
InChIInChI=1S/C18H17ClN2O2S/c1-12-4-2-5-15-17(12)21-18(24-15)20-16(22)6-3-11-23-14-9-7-13(19)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H,20,21,22)
InChIKeyGNHVBRSLVQGKHR-UHFFFAOYSA-N
XLogP5.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.87
LogP ≤ 55.06
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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Related Compounds

4-(4-chlorophenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19218843
4-(4-chlorophenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 7790413
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
N-(4-methyl-1,3-benzothiazol-2-yl)octanamide
CID 42733003
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 108761854
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 19228149
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-(3-methylphenoxy)butanamide
CID 19218735
2-(2,6-dichlorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4042100
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7193216
3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938430

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide (CID 19218842) is 4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide is Cc1cccc2sc(NC(=O)CCCOc3ccc(Cl)cc3)nc12.
What is the InChIKey of 4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is GNHVBRSLVQGKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-12-4-2-5-15-17(12)21-18(24-15)20-16(22)6-3-11-23-14-9-7-13(19)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H,20,21,22).
What are the key properties of 4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide?
4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 360.87 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 19218842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).