4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide

C21H23N3O5S — CID 146173492

About 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide (PubChem CID 146173492) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide
• PubChem CID: 146173492
• Molecular Formula: C21H23N3O5S
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.14
• IUPAC Name: 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide
• SMILES: C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4[nH]c(=O)oc4c3)cc2)C1
• InChI: InChI=1S/C21H23N3O5S/c1-13-9-14(2)12-24(11-13)30(27,28)17-6-3-15(4-7-17)20(25)22-16-5-8-18-19(10-16)29-21(26)23-18/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,22,25)(H,23,26)/t13-,14+
• InChIKey: OJIQZQDJYYDMAP-OKILXGFUSA-N
• XLogP: 3.04
• TPSA: 112.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide?

The IUPAC name of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide (CID 146173492) is 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide.

What is the SMILES notation for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide?

The canonical SMILES for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc4[nH]c(=O)oc4c3)cc2)C1.

What is the InChIKey of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide?

The InChIKey is OJIQZQDJYYDMAP-OKILXGFUSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-13-9-14(2)12-24(11-13)30(27,28)17-6-3-15(4-7-17)20(25)22-16-5-8-18-19(10-16)29-21(26)23-18/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,22,25)(H,23,26)/t13-,14+.

What are the key properties of 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide?

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide has a molecular weight of 429.50 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide is sourced from PubChem (CID 146173492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).