4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C21H19N3O2S2 — CID 8703108

IUPAC4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCSc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C21H19N3O2S2/c1-27-17-8-9-18-19(11-17)28-21(23-18)24(13-16-3-2-10-26-16)20(25)15-6-4-14(12-22)5-7-15/h4-9,11,16H,2-3,10,13H2,1H3/t16-/m0/s1
InChIKeyCXZZKAPKMVGELD-INIZCTEOSA-N
MW409.54 g/mol
LogP4.72
Rot. Bonds5

About 4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 8703108) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID8703108
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESCSc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)c3ccc(C#N)cc3)sc2c1
InChIInChI=1S/C21H19N3O2S2/c1-27-17-8-9-18-19(11-17)28-21(23-18)24(13-16-3-2-10-26-16)20(25)15-6-4-14(12-22)5-7-15/h4-9,11,16H,2-3,10,13H2,1H3/t16-/m0/s1
InChIKeyCXZZKAPKMVGELD-INIZCTEOSA-N
XLogP4.72
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide with MolForge

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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)-3-cyano-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8780852
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenoxyacetamide
CID 8703132
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702954
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879701
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2,4,6-trimethylphenyl)acetamide
CID 43989787
4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702981
4-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94817152
3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702978
N-(6-fluoro-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 16952642
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8719354

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 8703108) is 4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is CSc1ccc2nc(N(C[C@@H]3CCCO3)C(=O)c3ccc(C#N)cc3)sc2c1.
What is the InChIKey of 4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is CXZZKAPKMVGELD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-27-17-8-9-18-19(11-17)28-21(23-18)24(13-16-3-2-10-26-16)20(25)15-6-4-14(12-22)5-7-15/h4-9,11,16H,2-3,10,13H2,1H3/t16-/m0/s1.
What are the key properties of 4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 409.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 8703108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).