N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C21H20F2N2O3S — CID 8719385

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(CC(=O)N(C[C@H]2CCCO2)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C21H20F2N2O3S/c1-27-15-6-4-13(5-7-15)9-19(26)25(12-16-3-2-8-28-16)21-24-20-17(23)10-14(22)11-18(20)29-21/h4-7,10-11,16H,2-3,8-9,12H2,1H3/t16-/m1/s1
InChIKeyGBGJOVZMMFADDK-MRXNPFEDSA-N
MW418.47 g/mol
LogP4.34
Rot. Bonds6

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 8719385) has the molecular formula C21H20F2N2O3S and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID8719385
Molecular FormulaC21H20F2N2O3S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(CC(=O)N(C[C@H]2CCCO2)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C21H20F2N2O3S/c1-27-15-6-4-13(5-7-15)9-19(26)25(12-16-3-2-8-28-16)21-24-20-17(23)10-14(22)11-18(20)29-21/h4-7,10-11,16H,2-3,8-9,12H2,1H3/t16-/m1/s1
InChIKeyGBGJOVZMMFADDK-MRXNPFEDSA-N
XLogP4.34
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989703
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8719354
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 40967699
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxy-3-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 16848639
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(4-propan-2-ylphenyl)acetamide
CID 43990137
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849731
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43990106
N-(1,3-benzothiazol-2-yl)-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78804293
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8720224
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989779
2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-phenylacetamide
CID 110753031

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 8719385) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(CC(=O)N(C[C@H]2CCCO2)c2nc3c(F)cc(F)cc3s2)cc1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is GBGJOVZMMFADDK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F2N2O3S/c1-27-15-6-4-13(5-7-15)9-19(26)25(12-16-3-2-8-28-16)21-24-20-17(23)10-14(22)11-18(20)29-21/h4-7,10-11,16H,2-3,8-9,12H2,1H3/t16-/m1/s1.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 418.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 8719385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).