N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide

C25H28N4O5S — CID 53106721

IUPACN-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)N(Cc1ccccc1)C(C)C)OCC(=O)N2Cc1noc(C2CC2)n1
InChIInChI=1S/C25H28N4O5S/c1-16(2)29(13-18-7-5-4-6-8-18)35(31,32)22-12-21-20(11-17(22)3)28(24(30)15-33-21)14-23-26-25(34-27-23)19-9-10-19/h4-8,11-12,16,19H,9-10,13-15H2,1-3H3
InChIKeyMKBKZLDWSBPGNF-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.78
Rot. Bonds8

About N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide

N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106721) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide
PubChem CID53106721
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC NameN-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)N(Cc1ccccc1)C(C)C)OCC(=O)N2Cc1noc(C2CC2)n1
InChIInChI=1S/C25H28N4O5S/c1-16(2)29(13-18-7-5-4-6-8-18)35(31,32)22-12-21-20(11-17(22)3)28(24(30)15-33-21)14-23-26-25(34-27-23)19-9-10-19/h4-8,11-12,16,19H,9-10,13-15H2,1-3H3
InChIKeyMKBKZLDWSBPGNF-UHFFFAOYSA-N
XLogP3.78
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106758
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(4-propan-2-ylphenyl)-1,4-benzoxazine-7-sulfonamide
CID 53106732
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide
CID 53199212
N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106755
N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106717
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,4-dimethylphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106775
N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50825213
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N-(3-methylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824550
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824669
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 53106615
N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 95085382
N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824646

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide (CID 53106721) is N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide is Cc1cc2c(cc1S(=O)(=O)N(Cc1ccccc1)C(C)C)OCC(=O)N2Cc1noc(C2CC2)n1.
What is the InChIKey of N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide?
The InChIKey is MKBKZLDWSBPGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-16(2)29(13-18-7-5-4-6-8-18)35(31,32)22-12-21-20(11-17(22)3)28(24(30)15-33-21)14-23-26-25(34-27-23)19-9-10-19/h4-8,11-12,16,19H,9-10,13-15H2,1-3H3.
What are the key properties of N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide?
N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide has a molecular weight of 496.59 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).