3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide

C21H24N2O2S — CID 7236992

About 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide

3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (PubChem CID 7236992) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
• PubChem CID: 7236992
• Molecular Formula: C21H24N2O2S
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.16
• IUPAC Name: 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
• SMILES: Cc1cccc2oc(SCc3cccc(C(=O)N[C@@H](C)C(C)C)c3)nc12
• InChI: InChI=1S/C21H24N2O2S/c1-13(2)15(4)22-20(24)17-9-6-8-16(11-17)12-26-21-23-19-14(3)7-5-10-18(19)25-21/h5-11,13,15H,12H2,1-4H3,(H,22,24)/t15-/m0/s1
• InChIKey: PPNZHSJOJMQKQR-HNNXBMFYSA-N
• XLogP: 5.20
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?

The IUPAC name of 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide (CID 7236992) is 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide.

What is the SMILES notation for 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?

The canonical SMILES for 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is Cc1cccc2oc(SCc3cccc(C(=O)N[C@@H](C)C(C)C)c3)nc12.

What is the InChIKey of 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?

The InChIKey is PPNZHSJOJMQKQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-13(2)15(4)22-20(24)17-9-6-8-16(11-17)12-26-21-23-19-14(3)7-5-10-18(19)25-21/h5-11,13,15H,12H2,1-4H3,(H,22,24)/t15-/m0/s1.

What are the key properties of 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide?

3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide has a molecular weight of 368.50 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide is sourced from PubChem (CID 7236992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).