N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

C18H21N5O4S — CID 122352971

About N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide

N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (PubChem CID 122352971) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

• Compound Name: N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
• PubChem CID: 122352971
• Molecular Formula: C18H21N5O4S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.13
• IUPAC Name: N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
• SMILES: Cc1cc(CNS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)nc(N2CCCCC2)n1
• InChI: InChI=1S/C18H21N5O4S/c1-12-9-13(21-17(20-12)23-7-3-2-4-8-23)11-19-28(25,26)14-5-6-16-15(10-14)22-18(24)27-16/h5-6,9-10,19H,2-4,7-8,11H2,1H3,(H,22,24)
• InChIKey: RDALVCBXVDGQDL-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

The IUPAC name of N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide (CID 122352971) is N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide.

What is the SMILES notation for N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

The canonical SMILES for N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is Cc1cc(CNS(=O)(=O)c2ccc3oc(=O)[nH]c3c2)nc(N2CCCCC2)n1.

What is the InChIKey of N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

The InChIKey is RDALVCBXVDGQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-12-9-13(21-17(20-12)23-7-3-2-4-8-23)11-19-28(25,26)14-5-6-16-15(10-14)22-18(24)27-16/h5-6,9-10,19H,2-4,7-8,11H2,1H3,(H,22,24).

What are the key properties of N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide?

N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide has a molecular weight of 403.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122352971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).