N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide

C22H26N2O2S — CID 4291829

IUPACN-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide
SMILESCCCCCCN(C(=O)C(C)Oc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C22H26N2O2S/c1-3-4-5-11-16-24(22-23-19-14-9-10-15-20(19)27-22)21(25)17(2)26-18-12-7-6-8-13-18/h6-10,12-15,17H,3-5,11,16H2,1-2H3
InChIKeyAXLZRVMDSODCRO-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.68
Rot. Bonds9

About N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide

N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide (PubChem CID 4291829) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide
PubChem CID4291829
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide
SMILESCCCCCCN(C(=O)C(C)Oc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C22H26N2O2S/c1-3-4-5-11-16-24(22-23-19-14-9-10-15-20(19)27-22)21(25)17(2)26-18-12-7-6-8-13-18/h6-10,12-15,17H,3-5,11,16H2,1-2H3
InChIKeyAXLZRVMDSODCRO-UHFFFAOYSA-N
XLogP5.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-phenoxypropanamide
CID 55333571
3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
CID 7577510
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 7294703
2-phenoxy-N-[2-[N-(2-phenoxypropanoyl)anilino]ethyl]-N-phenylpropanamide
CID 4940214
N-(1,3-benzothiazol-2-yl)-N-butyl-2-ethoxybenzamide
CID 8012636
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-pentoxybenzamide;hydrochloride
CID 44929511
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44929513
N-butyl-N-ethyl-2-phenoxypropanamide
CID 2915016
N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 4966217
N-[(1R)-3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 2461878
1-(1,3-benzothiazol-2-yl)-1-iodo-3-pentylurea
CID 122653049
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]butanamide
CID 7577310

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide (CID 4291829) is N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide is CCCCCCN(C(=O)C(C)Oc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide?
The InChIKey is AXLZRVMDSODCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-3-4-5-11-16-24(22-23-19-14-9-10-15-20(19)27-22)21(25)17(2)26-18-12-7-6-8-13-18/h6-10,12-15,17H,3-5,11,16H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide?
N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide has a molecular weight of 382.53 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide is sourced from PubChem (CID 4291829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).