N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide

C21H20N2O2S — CID 91389846

IUPACN-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide
SMILESCCCC#CCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1
InChIInChI=1S/C21H20N2O2S/c1-2-3-4-5-11-25-18-8-6-7-16(12-18)13-21(24)23-17-9-10-19-20(14-17)26-15-22-19/h6-10,12,14-15H,2-3,11,13H2,1H3,(H,23,24)
InChIKeyRGCKZEQEIOJSSU-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.66
Rot. Bonds6

About N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide

N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide (PubChem CID 91389846) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide
PubChem CID91389846
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC NameN-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide
SMILESCCCC#CCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1
InChIInChI=1S/C21H20N2O2S/c1-2-3-4-5-11-25-18-8-6-7-16(12-18)13-21(24)23-17-9-10-19-20(14-17)26-15-22-19/h6-10,12,14-15H,2-3,11,13H2,1H3,(H,23,24)
InChIKeyRGCKZEQEIOJSSU-UHFFFAOYSA-N
XLogP4.66
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-6-yl)-2-(3-propoxyphenyl)acetamide
CID 68556665
N-(1,3-benzothiazol-6-yl)-2-(3-ethenylphenyl)acetamide
CID 91356894
N-(1,3-benzothiazol-6-yl)-2-(2-fluoro-3-propoxyphenyl)acetamide
CID 68558882
N-(1,3-benzothiazol-6-yl)-2-(2,4-dimethylphenyl)acetamide
CID 41085216
N-(1,3-benzothiazol-6-yl)-4-hydroxybutanamide
CID 107801616
N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide
CID 68562053
N-methyl-N-(3-oct-4-ynoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 68984215
2-(3-methoxyphenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 2102300
N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide
CID 68558974
N-(1,3-benzothiazol-6-yl)-2-(butan-2-ylamino)acetamide
CID 114003189
N-[4-(cyanomethoxy)phenyl]-2-(3-methoxyphenyl)acetamide
CID 30874438
2-amino-N-(1,3-benzothiazol-6-yl)-2-ethylbutanamide
CID 107805169

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide (CID 91389846) is N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide is CCCC#CCOc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide?
The InChIKey is RGCKZEQEIOJSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-2-3-4-5-11-25-18-8-6-7-16(12-18)13-21(24)23-17-9-10-19-20(14-17)26-15-22-19/h6-10,12,14-15H,2-3,11,13H2,1H3,(H,23,24).
What are the key properties of N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide?
N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide has a molecular weight of 364.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide is sourced from PubChem (CID 91389846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).