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

C21H22N2O2S2 — CID 8703077

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

4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 8703077) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 8703077
• Molecular Formula: C21H22N2O2S2
• Molecular Weight: 398.55 g/mol
• Exact Mass: 398.11
• IUPAC Name: 4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: CSc1ccc2nc(N(C[C@H]3CCCO3)C(=O)c3ccc(C)cc3)sc2c1
• InChI: InChI=1S/C21H22N2O2S2/c1-14-5-7-15(8-6-14)20(24)23(13-16-4-3-11-25-16)21-22-18-10-9-17(26-2)12-19(18)27-21/h5-10,12,16H,3-4,11,13H2,1-2H3/t16-/m1/s1
• InChIKey: NKLXCGBBESJEFU-MRXNPFEDSA-N
• XLogP: 5.15
• TPSA: 42.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 8703077) is 4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is CSc1ccc2nc(N(C[C@H]3CCCO3)C(=O)c3ccc(C)cc3)sc2c1.

What is the InChIKey of 4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The InChIKey is NKLXCGBBESJEFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-14-5-7-15(8-6-14)20(24)23(13-16-4-3-11-25-16)21-22-18-10-9-17(26-2)12-19(18)27-21/h5-10,12,16H,3-4,11,13H2,1-2H3/t16-/m1/s1.

What are the key properties of 4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 398.55 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 8703077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).