[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone

C23H31N3O4S — CID 44571003

IUPAC[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)o1
InChIInChI=1S/C23H31N3O4S/c1-16-14-25(15-17(2)24-16)23(27)21-6-4-5-13-26(21)31(28,29)20-10-8-19(9-11-20)22-12-7-18(3)30-22/h7-12,16-17,21,24H,4-6,13-15H2,1-3H3/t16-,17+,21-/m0/s1
InChIKeyWBUBQGVRFHEWAC-FVJLSDCUSA-N
MW445.59 g/mol
LogP3.01
Rot. Bonds4

About [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone

[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (PubChem CID 44571003) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
PubChem CID44571003
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
SMILESCc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)o1
InChIInChI=1S/C23H31N3O4S/c1-16-14-25(15-17(2)24-16)23(27)21-6-4-5-13-26(21)31(28,29)20-10-8-19(9-11-20)22-12-7-18(3)30-22/h7-12,16-17,21,24H,4-6,13-15H2,1-3H3/t16-,17+,21-/m0/s1
InChIKeyWBUBQGVRFHEWAC-FVJLSDCUSA-N
XLogP3.01
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(5-methylfuran-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 97256522
[(3R)-3-aminopyrrolidin-1-yl]-[(2S)-1-[3-fluoro-4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone
CID 44570962
(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
CID 24604648
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
[4-[1-(benzenesulfonyl)piperidine-2-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55567553
(4-aminopiperidin-1-yl)-[1-(benzenesulfonyl)piperidin-2-yl]methanone;hydrochloride
CID 119373052
1-methyl-4-[(2S)-2-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonylpyrazole
CID 95770651
N-[(5-methylfuran-2-yl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxamide
CID 91151565

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The IUPAC name of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone (CID 44571003) is [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The canonical SMILES for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone is Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@@H](C)N[C@@H](C)C3)cc2)o1.
What is the InChIKey of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
The InChIKey is WBUBQGVRFHEWAC-FVJLSDCUSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-16-14-25(15-17(2)24-16)23(27)21-6-4-5-13-26(21)31(28,29)20-10-8-19(9-11-20)22-12-7-18(3)30-22/h7-12,16-17,21,24H,4-6,13-15H2,1-3H3/t16-,17+,21-/m0/s1.
What are the key properties of [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone?
[(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone has a molecular weight of 445.59 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-dimethylpiperazin-1-yl]-[(2S)-1-[4-(5-methylfuran-2-yl)phenyl]sulfonylpiperidin-2-yl]methanone is sourced from PubChem (CID 44571003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).