ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate

C22H28N4O7S — CID 95085388

IUPACethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)N(Cc2noc(CC)n2)C(=O)CO3)C1
InChIInChI=1S/C22H28N4O7S/c1-4-20-23-19(24-33-20)12-26-16-9-14(3)18(10-17(16)32-13-21(26)27)34(29,30)25-8-6-7-15(11-25)22(28)31-5-2/h9-10,15H,4-8,11-13H2,1-3H3/t15-/m1/s1
InChIKeyNLOFKJQLRSKOAH-OAHLLOKOSA-N
MW492.55 g/mol
LogP1.83
Rot. Bonds7

About ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate

ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate (PubChem CID 95085388) has the molecular formula C22H28N4O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate
PubChem CID95085388
Molecular FormulaC22H28N4O7S
Molecular Weight492.55 g/mol
Exact Mass492.17
IUPAC Nameethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)N(Cc2noc(CC)n2)C(=O)CO3)C1
InChIInChI=1S/C22H28N4O7S/c1-4-20-23-19(24-33-20)12-26-16-9-14(3)18(10-17(16)32-13-21(26)27)34(29,30)25-8-6-7-15(11-25)22(28)31-5-2/h9-10,15H,4-8,11-13H2,1-3H3/t15-/m1/s1
InChIKeyNLOFKJQLRSKOAH-OAHLLOKOSA-N
XLogP1.83
TPSA132.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106637
N-(4-ethoxyphenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106612
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-piperidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 50824764
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106673
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106579
ethyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-3-carboxylate
CID 61357063
N-(4-chloro-2-fluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106660
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-7-sulfonamide
CID 53106576
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate
CID 93053135

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate (CID 95085388) is ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)N(Cc2noc(CC)n2)C(=O)CO3)C1.
What is the InChIKey of ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate?
The InChIKey is NLOFKJQLRSKOAH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28N4O7S/c1-4-20-23-19(24-33-20)12-26-16-9-14(3)18(10-17(16)32-13-21(26)27)34(29,30)25-8-6-7-15(11-25)22(28)31-5-2/h9-10,15H,4-8,11-13H2,1-3H3/t15-/m1/s1.
What are the key properties of ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 95085388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).