N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide

C18H18N2O2S — CID 4800116

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
SMILESCc1nc2ccc(NC(=O)CCCOc3ccccc3)cc2s1
InChIInChI=1S/C18H18N2O2S/c1-13-19-16-10-9-14(12-17(16)23-13)20-18(21)8-5-11-22-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,20,21)
InChIKeyXTLNZHUJPQCJKD-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.40
Rot. Bonds6

About N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide

N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide (PubChem CID 4800116) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
PubChem CID4800116
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide
SMILESCc1nc2ccc(NC(=O)CCCOc3ccccc3)cc2s1
InChIInChI=1S/C18H18N2O2S/c1-13-19-16-10-9-14(12-17(16)23-13)20-18(21)8-5-11-22-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,20,21)
InChIKeyXTLNZHUJPQCJKD-UHFFFAOYSA-N
XLogP4.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.40
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-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide
CID 79193199
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3-phenoxypropanamide
CID 4781570
4-amino-N-(2-methyl-1,3-benzothiazol-6-yl)butanamide;hydrochloride
CID 119264601
N-(2-methyl-1,3-benzothiazol-6-yl)-2-naphthalen-2-yloxyacetamide
CID 2114483
3-[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]carbamoylamino]ethoxy]phenyl]propanoic acid
CID 57340474
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
2-(3-chlorophenoxy)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 9473411
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
2-(3-methoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2102300
3-(3,5-dimethoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 9085555
ethyl 2-(4-phenoxybutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 108761950
N-(2-methyl-4-pyridinyl)-4-phenoxybutanamide
CID 110757265

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide (CID 4800116) is N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide is Cc1nc2ccc(NC(=O)CCCOc3ccccc3)cc2s1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide?
The InChIKey is XTLNZHUJPQCJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-13-19-16-10-9-14(12-17(16)23-13)20-18(21)8-5-11-22-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,20,21).
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide has a molecular weight of 326.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-4-phenoxybutanamide is sourced from PubChem (CID 4800116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).