6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one

C21H29N3O6S — CID 92667153

IUPAC6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CCOCC2)C(=O)CO3)C1
InChIInChI=1S/C21H29N3O6S/c1-15-9-16(2)12-23(11-15)31(27,28)17-3-4-19-18(10-17)24(21(26)14-30-19)13-20(25)22-5-7-29-8-6-22/h3-4,10,15-16H,5-9,11-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyDQMREUOQLTYQDR-HZPDHXFCSA-N
MW451.55 g/mol
LogP0.94
Rot. Bonds4

About 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one

6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one (PubChem CID 92667153) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
PubChem CID92667153
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
SMILESC[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CCOCC2)C(=O)CO3)C1
InChIInChI=1S/C21H29N3O6S/c1-15-9-16(2)12-23(11-15)31(27,28)17-3-4-19-18(10-17)24(21(26)14-30-19)13-20(25)22-5-7-29-8-6-22/h3-4,10,15-16H,5-9,11-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyDQMREUOQLTYQDR-HZPDHXFCSA-N
XLogP0.94
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one 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-(2-morpholin-4-yl-2-oxoethyl)-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 20903081
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one
CID 98209013
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1,4-benzoxazin-3-one
CID 46259214
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 98610647
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 20861524
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 20861548
N-(4-methylcyclohexyl)-2-(6-morpholin-4-ylsulfonyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 20903071
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452191
N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20876686
2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 98464950
4-ethyl-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 100830352
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-oxo-6-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-4-yl)acetamide
CID 92664959

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one (CID 92667153) is 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one is C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CCOCC2)C(=O)CO3)C1.
What is the InChIKey of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
The InChIKey is DQMREUOQLTYQDR-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-15-9-16(2)12-23(11-15)31(27,28)17-3-4-19-18(10-17)24(21(26)14-30-19)13-20(25)22-5-7-29-8-6-22/h3-4,10,15-16H,5-9,11-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one?
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one has a molecular weight of 451.55 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 92667153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).