N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide

C21H22N2O3S2 — CID 8703132

IUPACN-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide
SMILESCSc1ccc2nc(N(C[C@H]3CCCO3)C(=O)COc3ccccc3)sc2c1
InChIInChI=1S/C21H22N2O3S2/c1-27-17-9-10-18-19(12-17)28-21(22-18)23(13-16-8-5-11-25-16)20(24)14-26-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3/t16-/m1/s1
InChIKeyXNBWHVZSUNFLKT-MRXNPFEDSA-N
MW414.55 g/mol
LogP4.61
Rot. Bonds7

About N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide

N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide (PubChem CID 8703132) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide
PubChem CID8703132
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC NameN-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide
SMILESCSc1ccc2nc(N(C[C@H]3CCCO3)C(=O)COc3ccccc3)sc2c1
InChIInChI=1S/C21H22N2O3S2/c1-27-17-9-10-18-19(12-17)28-21(22-18)23(13-16-8-5-11-25-16)20(24)14-26-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3/t16-/m1/s1
InChIKeyXNBWHVZSUNFLKT-MRXNPFEDSA-N
XLogP4.61
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8703077
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3-methylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4016010
4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8703108
dimethyl-[2-[(6-methylsulfanyl-1,3-benzothiazol-2-yl)-(2-phenoxyacetyl)amino]ethyl]azanium
CID 8702874
2-(2-fluorophenoxy)-N-(oxolan-2-ylmethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 90602363
N-(1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849749
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8719354
N-(1,3-benzothiazol-2-yl)-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78804293
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide (CID 8703132) is N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide is CSc1ccc2nc(N(C[C@H]3CCCO3)C(=O)COc3ccccc3)sc2c1.
What is the InChIKey of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide?
The InChIKey is XNBWHVZSUNFLKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-27-17-9-10-18-19(12-17)28-21(22-18)23(13-16-8-5-11-25-16)20(24)14-26-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3/t16-/m1/s1.
What are the key properties of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide?
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide has a molecular weight of 414.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 8703132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).