N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide

C22H33N3O5S — CID 53124919

About N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide

N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide (PubChem CID 53124919) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
• PubChem CID: 53124919
• Molecular Formula: C22H33N3O5S
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.21
• IUPAC Name: N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide
• SMILES: CC(C)CCNC(=O)CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)CC1
• InChI: InChI=1S/C22H33N3O5S/c1-15(2)7-10-23-21(26)13-17-8-11-24(12-9-17)31(28,29)18-5-6-19-20(14-18)30-22(27)25(19)16(3)4/h5-6,14-17H,7-13H2,1-4H3,(H,23,26)
• InChIKey: HAGOLWPHAWZGCB-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 101.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide?

The IUPAC name of N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide (CID 53124919) is N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide is CC(C)CCNC(=O)CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)CC1.

What is the InChIKey of N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide?

The InChIKey is HAGOLWPHAWZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-15(2)7-10-23-21(26)13-17-8-11-24(12-9-17)31(28,29)18-5-6-19-20(14-18)30-22(27)25(19)16(3)4/h5-6,14-17H,7-13H2,1-4H3,(H,23,26).

What are the key properties of N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide?

N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide has a molecular weight of 451.59 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-2-[1-[(2-oxo-3-propan-2-yl-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 53124919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).