(4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone

C24H36N4O5S — CID 3244054

IUPAC(4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H36N4O5S/c29-23(26-16-14-25(15-17-26)20-21-4-2-1-3-5-21)22-6-10-27(11-7-22)34(30,31)28-12-8-24(9-13-28)32-18-19-33-24/h1-5,22H,6-20H2
InChIKeyFCFPVAOERAXOCM-UHFFFAOYSA-N
MW492.64 g/mol
LogP1.13
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone (PubChem CID 3244054) has the molecular formula C24H36N4O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone
PubChem CID3244054
Molecular FormulaC24H36N4O5S
Molecular Weight492.64 g/mol
Exact Mass492.24
IUPAC Name(4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H36N4O5S/c29-23(26-16-14-25(15-17-26)20-21-4-2-1-3-5-21)22-6-10-27(11-7-22)34(30,31)28-12-8-24(9-13-28)32-18-19-33-24/h1-5,22H,6-20H2
InChIKeyFCFPVAOERAXOCM-UHFFFAOYSA-N
XLogP1.13
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone (CID 3244054) is (4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
The InChIKey is FCFPVAOERAXOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O5S/c29-23(26-16-14-25(15-17-26)20-21-4-2-1-3-5-21)22-6-10-27(11-7-22)34(30,31)28-12-8-24(9-13-28)32-18-19-33-24/h1-5,22H,6-20H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone has a molecular weight of 492.64 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 3244054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).