7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole

C20H30N4O3S — CID 98336427

IUPAC7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESC[C@@H]1C[C@H](C)CN(c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c3nonc23)C1
InChIInChI=1S/C20H30N4O3S/c1-13-7-14(2)10-23(9-13)17-5-6-18(20-19(17)21-27-22-20)28(25,26)24-11-15(3)8-16(4)12-24/h5-6,13-16H,7-12H2,1-4H3/t13-,14+,15-,16-/m0/s1
InChIKeyGOAMGRZOIONLKP-FZKCQIBNSA-N
MW406.55 g/mol
LogP3.37
Rot. Bonds3

About 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole

7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole (PubChem CID 98336427) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
PubChem CID98336427
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
SMILESC[C@@H]1C[C@H](C)CN(c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c3nonc23)C1
InChIInChI=1S/C20H30N4O3S/c1-13-7-14(2)10-23(9-13)17-5-6-18(20-19(17)21-27-22-20)28(25,26)24-11-15(3)8-16(4)12-24/h5-6,13-16H,7-12H2,1-4H3/t13-,14+,15-,16-/m0/s1
InChIKeyGOAMGRZOIONLKP-FZKCQIBNSA-N
XLogP3.37
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-Methylpiperidin-1-yl)sulfonyl]-2,1,3-benzoxadiazole
CID 2842396
4-{[4-(4-Fluorophenyl)piperazinyl]sulfonyl}benzo[c]1,2,5-oxadiazole
CID 1076545
7-(diethylamino)-N,N-diethyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 17285143
4-{[3-Methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl}-2,1,3-benzoxadiazole
CID 5109678
Dbd-ED
CID 4125780
4-(N,N-dimethylaminosulphonyl)-7-(1-piperazinyl)-2,1,3-benzoxadiazole
CID 132229
(R)-(-)-DBD-APy (=(R)-(-)-4-(N,N-Dimethylaminosulfonyl)-7-(3-aminopyrrolidin-1-yl)-2,1,3-benzoxadiazole) (HPLC Labeling Reagent for e.e. Determination)
CID 15682838
(S)-(+)-DBD-APy (=(S)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(3-aminopyrrolidin-1-yl)-2,1,3-benzoxadiazole) (HPLC Labeling Reagent for e.e. Determination)
CID 15682839
4-[4-(2-Fluorophenyl)piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 1076550
4-(3,5-Dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 5062819
7-[3-[4-(3-aminopropylamino)butylamino]propylamino]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 45271209
4-Piperidyl-7-(piperidylsulfonyl)benzo[c]1,2,5-oxadiazole
CID 17285093

Frequently Asked Questions

What is the IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The IUPAC name of 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole (CID 98336427) is 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The canonical SMILES for 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole is C[C@@H]1C[C@H](C)CN(c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c3nonc23)C1.
What is the InChIKey of 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
The InChIKey is GOAMGRZOIONLKP-FZKCQIBNSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-13-7-14(2)10-23(9-13)17-5-6-18(20-19(17)21-27-22-20)28(25,26)24-11-15(3)8-16(4)12-24/h5-6,13-16H,7-12H2,1-4H3/t13-,14+,15-,16-/m0/s1.
What are the key properties of 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole?
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole has a molecular weight of 406.55 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 98336427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).