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

C18H24N4O5S — CID 50824614

IUPAC4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc2c(c1)N(Cc1noc(C)n1)C(=O)CO2
InChIInChI=1S/C18H24N4O5S/c1-4-8-21(9-5-2)28(24,25)14-6-7-16-15(10-14)22(18(23)12-26-16)11-17-19-13(3)27-20-17/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyMBPDAWNLLAUOLP-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.11
Rot. Bonds8

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

4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide (PubChem CID 50824614) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide
PubChem CID50824614
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc2c(c1)N(Cc1noc(C)n1)C(=O)CO2
InChIInChI=1S/C18H24N4O5S/c1-4-8-21(9-5-2)28(24,25)14-6-7-16-15(10-14)22(18(23)12-26-16)11-17-19-13(3)27-20-17/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyMBPDAWNLLAUOLP-UHFFFAOYSA-N
XLogP2.11
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide (CID 50824614) is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide is CCCN(CCC)S(=O)(=O)c1ccc2c(c1)N(Cc1noc(C)n1)C(=O)CO2.
What is the InChIKey of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide?
The InChIKey is MBPDAWNLLAUOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-4-8-21(9-5-2)28(24,25)14-6-7-16-15(10-14)22(18(23)12-26-16)11-17-19-13(3)27-20-17/h6-7,10H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide?
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide has a molecular weight of 408.48 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N,N-dipropyl-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50824614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).