N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide

C26H26N2O3S — CID 19219498

IUPACN-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
SMILESCCCCOc1ccc2nc(NC(=O)C(C)Oc3ccc(-c4ccccc4)cc3)sc2c1
InChIInChI=1S/C26H26N2O3S/c1-3-4-16-30-22-14-15-23-24(17-22)32-26(27-23)28-25(29)18(2)31-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15,17-18H,3-4,16H2,1-2H3,(H,27,28,29)
InChIKeyIHFQVUUWTRZFQX-UHFFFAOYSA-N
MW446.57 g/mol
LogP6.55
Rot. Bonds9

About N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide

N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide (PubChem CID 19219498) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide.

Molecular Properties

Compound NameN-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
PubChem CID19219498
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
SMILESCCCCOc1ccc2nc(NC(=O)C(C)Oc3ccc(-c4ccccc4)cc3)sc2c1
InChIInChI=1S/C26H26N2O3S/c1-3-4-16-30-22-14-15-23-24(17-22)32-26(27-23)28-25(29)18(2)31-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15,17-18H,3-4,16H2,1-2H3,(H,27,28,29)
InChIKeyIHFQVUUWTRZFQX-UHFFFAOYSA-N
XLogP6.55
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)propanamide
CID 19213791
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23999781
(2S)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 28662840
(2R)-2-bromo-N-(6-phenylmethoxy-1,3-benzothiazol-2-yl)hexanamide
CID 28662837
(2S)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138822
(2R)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138821
2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide
CID 19213758
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)propanamide
CID 18837926
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxybutanamide
CID 2948680
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 18853997
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 19219051

Frequently Asked Questions

What is the IUPAC name of N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide?
The IUPAC name of N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide (CID 19219498) is N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide.
What is the SMILES notation for N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide?
The canonical SMILES for N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide is CCCCOc1ccc2nc(NC(=O)C(C)Oc3ccc(-c4ccccc4)cc3)sc2c1.
What is the InChIKey of N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide?
The InChIKey is IHFQVUUWTRZFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-3-4-16-30-22-14-15-23-24(17-22)32-26(27-23)28-25(29)18(2)31-21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-15,17-18H,3-4,16H2,1-2H3,(H,27,28,29).
What are the key properties of N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide?
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide has a molecular weight of 446.57 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide is sourced from PubChem (CID 19219498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).