[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

C25H30N4O4S — CID 26051093

IUPAC[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(c4nc5ccccc5o4)CC3)CC2)c1
InChIInChI=1S/C25H30N4O4S/c1-18-7-8-19(2)23(17-18)34(31,32)29-15-13-27(14-16-29)24(30)20-9-11-28(12-10-20)25-26-21-5-3-4-6-22(21)33-25/h3-8,17,20H,9-16H2,1-2H3
InChIKeyJZDPHJRTSFNYRP-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.19
Rot. Bonds4

About [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 26051093) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID26051093
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(c4nc5ccccc5o4)CC3)CC2)c1
InChIInChI=1S/C25H30N4O4S/c1-18-7-8-19(2)23(17-18)34(31,32)29-15-13-27(14-16-29)24(30)20-9-11-28(12-10-20)25-26-21-5-3-4-6-22(21)33-25/h3-8,17,20H,9-16H2,1-2H3
InChIKeyJZDPHJRTSFNYRP-UHFFFAOYSA-N
XLogP3.19
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 16593927
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 3415222
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3692836
(4-benzhydrylpiperazin-1-yl)-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 100780620
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120617014
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-2,5-dimethylbenzamide
CID 121109401
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 7661856
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
CID 2608459
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone (CID 26051093) is [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(c4nc5ccccc5o4)CC3)CC2)c1.
What is the InChIKey of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is JZDPHJRTSFNYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-18-7-8-19(2)23(17-18)34(31,32)29-15-13-27(14-16-29)24(30)20-9-11-28(12-10-20)25-26-21-5-3-4-6-22(21)33-25/h3-8,17,20H,9-16H2,1-2H3.
What are the key properties of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone?
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 482.61 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 26051093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).