N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide

C20H21ClN2O3S — CID 4732911

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide
SMILESCC(C)CCOc1ccc(OCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-13(2)9-10-25-15-4-6-16(7-5-15)26-12-19(24)23-20-22-17-8-3-14(21)11-18(17)27-20/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23,24)
InChIKeyYJEFSYAPUDJRMQ-UHFFFAOYSA-N
MW404.92 g/mol
LogP5.39
Rot. Bonds8

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide (PubChem CID 4732911) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide
PubChem CID4732911
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide
SMILESCC(C)CCOc1ccc(OCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C20H21ClN2O3S/c1-13(2)9-10-25-15-4-6-16(7-5-15)26-12-19(24)23-20-22-17-8-3-14(21)11-18(17)27-20/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23,24)
InChIKeyYJEFSYAPUDJRMQ-UHFFFAOYSA-N
XLogP5.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.92
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-chlorophenoxy)butanamide
CID 108761864
N-[6-[bis(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-(4-chlorophenoxy)acetamide
CID 3551279
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 108761854
4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
CID 7942434
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 51600039
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,5-dichlorophenoxy)acetamide
CID 108761849
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
3-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 108747725
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 1075302
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 53269183

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide (CID 4732911) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide is CC(C)CCOc1ccc(OCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide?
The InChIKey is YJEFSYAPUDJRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-13(2)9-10-25-15-4-6-16(7-5-15)26-12-19(24)23-20-22-17-8-3-14(21)11-18(17)27-20/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,23,24).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide has a molecular weight of 404.92 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide is sourced from PubChem (CID 4732911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).