4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide

C21H21N5O5S — CID 50824507

IUPAC4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NCc3cccnc3)cc2N1Cc1noc(C2CCC2)n1
InChIInChI=1S/C21H21N5O5S/c27-20-13-30-18-7-6-16(32(28,29)23-11-14-3-2-8-22-10-14)9-17(18)26(20)12-19-24-21(31-25-19)15-4-1-5-15/h2-3,6-10,15,23H,1,4-5,11-13H2
InChIKeyQIZJUKQZTBUFSH-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.14
Rot. Bonds7

About 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide

4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824507) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide
PubChem CID50824507
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide
SMILESO=C1COc2ccc(S(=O)(=O)NCc3cccnc3)cc2N1Cc1noc(C2CCC2)n1
InChIInChI=1S/C21H21N5O5S/c27-20-13-30-18-7-6-16(32(28,29)23-11-14-3-2-8-22-10-14)9-17(18)26(20)12-19-24-21(31-25-19)15-4-1-5-15/h2-3,6-10,15,23H,1,4-5,11-13H2
InChIKeyQIZJUKQZTBUFSH-UHFFFAOYSA-N
XLogP2.14
TPSA127.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide (CID 50824507) is 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide is O=C1COc2ccc(S(=O)(=O)NCc3cccnc3)cc2N1Cc1noc(C2CCC2)n1.
What is the InChIKey of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide?
The InChIKey is QIZJUKQZTBUFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c27-20-13-30-18-7-6-16(32(28,29)23-11-14-3-2-8-22-10-14)9-17(18)26(20)12-19-24-21(31-25-19)15-4-1-5-15/h2-3,6-10,15,23H,1,4-5,11-13H2.
What are the key properties of 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide?
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide has a molecular weight of 455.50 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).