N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide

C23H25FN2O2S — CID 43989787

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(CC(=O)N(CC2CCCO2)c2nc3ccc(F)cc3s2)c(C)c1
InChIInChI=1S/C23H25FN2O2S/c1-14-9-15(2)19(16(3)10-14)12-22(27)26(13-18-5-4-8-28-18)23-25-20-7-6-17(24)11-21(20)29-23/h6-7,9-11,18H,4-5,8,12-13H2,1-3H3
InChIKeyZJDYJWSMNDVNGX-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.12
Rot. Bonds5

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide (PubChem CID 43989787) has the molecular formula C23H25FN2O2S and a molecular weight of 412.53 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
PubChem CID43989787
Molecular FormulaC23H25FN2O2S
Molecular Weight412.53 g/mol
Exact Mass412.16
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(CC(=O)N(CC2CCCO2)c2nc3ccc(F)cc3s2)c(C)c1
InChIInChI=1S/C23H25FN2O2S/c1-14-9-15(2)19(16(3)10-14)12-22(27)26(13-18-5-4-8-28-18)23-25-20-7-6-17(24)11-21(20)29-23/h6-7,9-11,18H,4-5,8,12-13H2,1-3H3
InChIKeyZJDYJWSMNDVNGX-UHFFFAOYSA-N
XLogP5.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989779
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879701
N-(6-fluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 16952642
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-2-carboxamide
CID 8718562
N-(1,3-benzothiazol-2-yl)-3-(2,5-difluorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 60564321
2-(3,4-dimethylphenyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989739
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8719354
4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8703077
3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 30702482
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989703
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
2-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41108746

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide (CID 43989787) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(CC(=O)N(CC2CCCO2)c2nc3ccc(F)cc3s2)c(C)c1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is ZJDYJWSMNDVNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2S/c1-14-9-15(2)19(16(3)10-14)12-22(27)26(13-18-5-4-8-28-18)23-25-20-7-6-17(24)11-21(20)29-23/h6-7,9-11,18H,4-5,8,12-13H2,1-3H3.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 412.53 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 43989787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).