3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide

C18H20N4O4S — CID 146025070

About 3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide

3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide (PubChem CID 146025070) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

• Compound Name: 3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide
• PubChem CID: 146025070
• Molecular Formula: C18H20N4O4S
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.12
• IUPAC Name: 3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide
• SMILES: Cn1c(=O)oc2ccc(S(=O)(=O)NCc3ccnc(N4CCCC4)c3)cc21
• InChI: InChI=1S/C18H20N4O4S/c1-21-15-11-14(4-5-16(15)26-18(21)23)27(24,25)20-12-13-6-7-19-17(10-13)22-8-2-3-9-22/h4-7,10-11,20H,2-3,8-9,12H2,1H3
• InChIKey: RWTMJDCATOREMQ-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 97.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide (CID 146025070) is 3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide.

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

The canonical SMILES for 3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide is Cn1c(=O)oc2ccc(S(=O)(=O)NCc3ccnc(N4CCCC4)c3)cc21.

What is the InChIKey of 3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide?

The InChIKey is RWTMJDCATOREMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-21-15-11-14(4-5-16(15)26-18(21)23)27(24,25)20-12-13-6-7-19-17(10-13)22-8-2-3-9-22/h4-7,10-11,20H,2-3,8-9,12H2,1H3.

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

3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide has a molecular weight of 388.45 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 146025070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).