N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide

C21H25FN2O2SSi — CID 68558974

IUPACN-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1F
InChIInChI=1S/C21H25FN2O2SSi/c1-21(2,3)28(4,5)26-17-8-6-7-14(20(17)22)11-19(25)24-15-9-10-16-18(12-15)27-13-23-16/h6-10,12-13H,11H2,1-5H3,(H,24,25)
InChIKeyTXPAZPBUMADDBA-UHFFFAOYSA-N
MW416.59 g/mol
LogP6.00
Rot. Bonds5

About N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide

N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide (PubChem CID 68558974) has the molecular formula C21H25FN2O2SSi and a molecular weight of 416.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide
PubChem CID68558974
Molecular FormulaC21H25FN2O2SSi
Molecular Weight416.59 g/mol
Exact Mass416.14
IUPAC NameN-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1F
InChIInChI=1S/C21H25FN2O2SSi/c1-21(2,3)28(4,5)26-17-8-6-7-14(20(17)22)11-19(25)24-15-9-10-16-18(12-15)27-13-23-16/h6-10,12-13H,11H2,1-5H3,(H,24,25)
InChIKeyTXPAZPBUMADDBA-UHFFFAOYSA-N
XLogP6.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-6-yl)-2-(2-fluoro-3-propoxyphenyl)acetamide
CID 68558882
N-(1,3-benzothiazol-6-yl)-2-[2-fluoro-3-[(E)-hept-3-enoxy]phenyl]acetamide
CID 68562053
N-(1,3-benzothiazol-6-yl)-2-(3-propoxyphenyl)acetamide
CID 68556665
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-(3-ethenylphenyl)acetamide
CID 91356894
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 83634070
N-(1,3-benzothiazol-6-yl)-2-(3-hex-2-ynoxyphenyl)acetamide
CID 91389846
2-amino-N-(1,3-benzothiazol-6-yl)-2-methylbutanamide
CID 114003191
2-amino-N-(1,3-benzothiazol-6-yl)-6-methoxybenzamide
CID 107802446
N-(1,3-benzothiazol-6-yl)-2,3-dimethoxybenzamide
CID 18585483
3-(1,3-benzothiazol-6-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 114002723

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide (CID 68558974) is N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide is CC(C)(C)[Si](C)(C)Oc1cccc(CC(=O)Nc2ccc3ncsc3c2)c1F.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide?
The InChIKey is TXPAZPBUMADDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2SSi/c1-21(2,3)28(4,5)26-17-8-6-7-14(20(17)22)11-19(25)24-15-9-10-16-18(12-15)27-13-23-16/h6-10,12-13H,11H2,1-5H3,(H,24,25).
What are the key properties of N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide?
N-(1,3-benzothiazol-6-yl)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide has a molecular weight of 416.59 g/mol, XLogP of 6.00, 5 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-[tert-butyl(dimethyl)silyl]oxy-2-fluorophenyl]acetamide is sourced from PubChem (CID 68558974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).