[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone

C23H33N5O3S — CID 53085480

IUPAC[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone
SMILESCCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)c1
InChIInChI=1S/C23H33N5O3S/c1-4-25-16-22(24-17-25)32(30,31)28-9-7-20(8-10-28)23(29)27-13-11-26(12-14-27)21-15-18(2)5-6-19(21)3/h5-6,15-17,20H,4,7-14H2,1-3H3
InChIKeyOYYSNBHHBWHMOB-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.27
Rot. Bonds5

About [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone

[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone (PubChem CID 53085480) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone
PubChem CID53085480
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone
SMILESCCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)c1
InChIInChI=1S/C23H33N5O3S/c1-4-25-16-22(24-17-25)32(30,31)28-9-7-20(8-10-28)23(29)27-13-11-26(12-14-27)21-15-18(2)5-6-19(21)3/h5-6,15-17,20H,4,7-14H2,1-3H3
InChIKeyOYYSNBHHBWHMOB-UHFFFAOYSA-N
XLogP2.27
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone with MolForge

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Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 95073333
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone
CID 53085569
1-(1-ethylimidazol-4-yl)sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 53085487
(1-cyclopropylpiperidin-4-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 138993514
1-(1-ethylimidazol-4-yl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 53085516
[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95073364
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(1-pyrido[2,3-b]pyrazin-7-ylpiperidin-4-yl)methanone
CID 71839301
[(3S)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 93069029
N-[(2S)-butan-2-yl]-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 93068990
1-(1-ethylimidazol-4-yl)sulfonyl-N-(2-phenylethyl)piperidine-4-carboxamide
CID 53085488
ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
CID 53336578
[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 53007837

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The IUPAC name of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone (CID 53085480) is [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone is CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)c1.
What is the InChIKey of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone?
The InChIKey is OYYSNBHHBWHMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-4-25-16-22(24-17-25)32(30,31)28-9-7-20(8-10-28)23(29)27-13-11-26(12-14-27)21-15-18(2)5-6-19(21)3/h5-6,15-17,20H,4,7-14H2,1-3H3.
What are the key properties of [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone?
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone has a molecular weight of 459.62 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 53085480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).