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

C25H37N3O5S — CID 3245396

IUPAC(4-benzylpiperidin-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)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H37N3O5S/c29-24(26-12-6-22(7-13-26)20-21-4-2-1-3-5-21)23-8-14-27(15-9-23)34(30,31)28-16-10-25(11-17-28)32-18-19-33-25/h1-5,22-23H,6-20H2
InChIKeyUHWQCEPDAVOTFM-UHFFFAOYSA-N
MW491.65 g/mol
LogP2.26
Rot. Bonds5

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

(4-benzylpiperidin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone (PubChem CID 3245396) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone
PubChem CID3245396
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Name(4-benzylpiperidin-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)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H37N3O5S/c29-24(26-12-6-22(7-13-26)20-21-4-2-1-3-5-21)23-8-14-27(15-9-23)34(30,31)28-16-10-25(11-17-28)32-18-19-33-25/h1-5,22-23H,6-20H2
InChIKeyUHWQCEPDAVOTFM-UHFFFAOYSA-N
XLogP2.26
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone (CID 3245396) is (4-benzylpiperidin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-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)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
The InChIKey is UHWQCEPDAVOTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5S/c29-24(26-12-6-22(7-13-26)20-21-4-2-1-3-5-21)23-8-14-27(15-9-23)34(30,31)28-16-10-25(11-17-28)32-18-19-33-25/h1-5,22-23H,6-20H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone?
(4-benzylpiperidin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone has a molecular weight of 491.65 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 3245396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).