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

C21H27ClN4O4S — CID 3236160

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3Cl)CC2)CC1
InChIInChI=1S/C21H27ClN4O4S/c1-15-20(16(2)30-23-15)31(28,29)26-9-7-17(8-10-26)21(27)25-13-11-24(12-14-25)19-6-4-3-5-18(19)22/h3-6,17H,7-14H2,1-2H3
InChIKeyREFFMIHHDTZWMH-UHFFFAOYSA-N
MW466.99 g/mol
LogP2.69
Rot. Bonds4

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

[4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone (PubChem CID 3236160) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
PubChem CID3236160
Molecular FormulaC21H27ClN4O4S
Molecular Weight466.99 g/mol
Exact Mass466.14
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
SMILESCc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3Cl)CC2)CC1
InChIInChI=1S/C21H27ClN4O4S/c1-15-20(16(2)30-23-15)31(28,29)26-9-7-17(8-10-26)21(27)25-13-11-24(12-14-25)19-6-4-3-5-18(19)22/h3-6,17H,7-14H2,1-2H3
InChIKeyREFFMIHHDTZWMH-UHFFFAOYSA-N
XLogP2.69
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone (CID 3236160) is [4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone is Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(c3ccccc3Cl)CC2)CC1.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone?
The InChIKey is REFFMIHHDTZWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4S/c1-15-20(16(2)30-23-15)31(28,29)26-9-7-17(8-10-26)21(27)25-13-11-24(12-14-25)19-6-4-3-5-18(19)22/h3-6,17H,7-14H2,1-2H3.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone has a molecular weight of 466.99 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 3236160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).