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

C29H38N4O5S — CID 98610647

IUPAC6-[(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
SMILESCc1cccc(N2CCN(C(=O)CN3C(=O)COc4ccc(S(=O)(=O)N5C[C@H](C)C[C@@H](C)C5)cc43)C[C@H]2C)c1
InChIInChI=1S/C29H38N4O5S/c1-20-6-5-7-24(13-20)32-11-10-30(17-23(32)4)28(34)18-33-26-14-25(8-9-27(26)38-19-29(33)35)39(36,37)31-15-21(2)12-22(3)16-31/h5-9,13-14,21-23H,10-12,15-19H2,1-4H3/t21-,22-,23-/m1/s1
InChIKeyAPQGVCIANGVOOE-DNVJHFABSA-N
MW554.71 g/mol
LogP3.12
Rot. Bonds5

About 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

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 (PubChem CID 98610647) has the molecular formula C29H38N4O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID98610647
Molecular FormulaC29H38N4O5S
Molecular Weight554.71 g/mol
Exact Mass554.26
IUPAC Name6-[(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
SMILESCc1cccc(N2CCN(C(=O)CN3C(=O)COc4ccc(S(=O)(=O)N5C[C@H](C)C[C@@H](C)C5)cc43)C[C@H]2C)c1
InChIInChI=1S/C29H38N4O5S/c1-20-6-5-7-24(13-20)32-11-10-30(17-23(32)4)28(34)18-33-26-14-25(8-9-27(26)38-19-29(33)35)39(36,37)31-15-21(2)12-22(3)16-31/h5-9,13-14,21-23H,10-12,15-19H2,1-4H3/t21-,22-,23-/m1/s1
InChIKeyAPQGVCIANGVOOE-DNVJHFABSA-N
XLogP3.12
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.71
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 92667153
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
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-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 20861524
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-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452191
4-(2-morpholin-4-yl-2-oxoethyl)-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 20903081
N-[(2-chlorophenyl)methyl]-2-[6-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 20876686
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-6-morpholin-4-ylsulfonyl-1,4-benzoxazin-3-one
CID 20861548
N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 98209043
(1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98228796
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-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N2CCN(C(=O)CN3C(=O)COc4ccc(S(=O)(=O)N5C[C@H](C)C[C@@H](C)C5)cc43)C[C@H]2C)c1.
What is the InChIKey of 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?
The InChIKey is APQGVCIANGVOOE-DNVJHFABSA-N. The full InChI is InChI=1S/C29H38N4O5S/c1-20-6-5-7-24(13-20)32-11-10-30(17-23(32)4)28(34)18-33-26-14-25(8-9-27(26)38-19-29(33)35)39(36,37)31-15-21(2)12-22(3)16-31/h5-9,13-14,21-23H,10-12,15-19H2,1-4H3/t21-,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 554.71 g/mol, XLogP of 3.12, 5 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-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 98610647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).