[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone

C23H32N4O4S — CID 46427100

IUPAC[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(Cc2c(C)noc2C)CC1
InChIInChI=1S/C23H32N4O4S/c1-17-7-8-20(32(29,30)27-9-5-4-6-10-27)15-21(17)23(28)26-13-11-25(12-14-26)16-22-18(2)24-31-19(22)3/h7-8,15H,4-6,9-14,16H2,1-3H3
InChIKeyKONCGYIEPIUBFQ-UHFFFAOYSA-N
MW460.60 g/mol
LogP2.73
Rot. Bonds5

About [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone (PubChem CID 46427100) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
PubChem CID46427100
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC Name[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(Cc2c(C)noc2C)CC1
InChIInChI=1S/C23H32N4O4S/c1-17-7-8-20(32(29,30)27-9-5-4-6-10-27)15-21(17)23(28)26-13-11-25(12-14-26)16-22-18(2)24-31-19(22)3/h7-8,15H,4-6,9-14,16H2,1-3H3
InChIKeyKONCGYIEPIUBFQ-UHFFFAOYSA-N
XLogP2.73
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 43003153
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 28590360
(2-methyl-5-piperidin-1-ylsulfonylphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24554716
4-[[4-(1,3-benzodioxol-5-ylsulfonyl)-1,4-diazepan-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 110646655
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 8001838
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3,4-dimethylphenyl)methanone
CID 110646601
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30729564
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
[5-(4-ethylpiperazin-4-ium-1-yl)sulfonyl-2-methylphenyl]-piperidin-1-ylmethanone
CID 8707645
(2,5-dimethylfuran-3-yl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71782745

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone (CID 46427100) is [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(Cc2c(C)noc2C)CC1.
What is the InChIKey of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
The InChIKey is KONCGYIEPIUBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-17-7-8-20(32(29,30)27-9-5-4-6-10-27)15-21(17)23(28)26-13-11-25(12-14-26)16-22-18(2)24-31-19(22)3/h7-8,15H,4-6,9-14,16H2,1-3H3.
What are the key properties of [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone?
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone has a molecular weight of 460.60 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 46427100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).