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

C24H28N4O4S — CID 16593927

IUPAC[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4nc5ccccc5o4)CC3)CC2)cc1
InChIInChI=1S/C24H28N4O4S/c1-18-6-8-20(9-7-18)33(30,31)28-16-14-26(15-17-28)23(29)19-10-12-27(13-11-19)24-25-21-4-2-3-5-22(21)32-24/h2-9,19H,10-17H2,1H3
InChIKeyVZYSXRKSTZLIJO-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.89
Rot. Bonds4

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

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 16593927) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID16593927
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4nc5ccccc5o4)CC3)CC2)cc1
InChIInChI=1S/C24H28N4O4S/c1-18-6-8-20(9-7-18)33(30,31)28-16-14-26(15-17-28)23(29)19-10-12-27(13-11-19)24-25-21-4-2-3-5-22(21)32-24/h2-9,19H,10-17H2,1H3
InChIKeyVZYSXRKSTZLIJO-UHFFFAOYSA-N
XLogP2.89
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26051093
[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
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 1327862
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole
CID 40782819
(1-benzylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 46774180
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2640270
[4-(aminomethyl)piperidin-1-yl]-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methanone;dihydrochloride
CID 119423816
2-[4-(4-chloro-3-methylphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole
CID 167937061
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
(1-benzylsulfonylpiperidin-4-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 28564423
(3S)-1-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119173598

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone (CID 16593927) is [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4nc5ccccc5o4)CC3)CC2)cc1.
What is the InChIKey of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is VZYSXRKSTZLIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-18-6-8-20(9-7-18)33(30,31)28-16-14-26(15-17-28)23(29)19-10-12-27(13-11-19)24-25-21-4-2-3-5-22(21)32-24/h2-9,19H,10-17H2,1H3.
What are the key properties of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone?
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 468.58 g/mol, XLogP of 2.89, 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-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 16593927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).