1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide

C22H33N3O5S — CID 3243641

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1
InChIInChI=1S/C22H33N3O5S/c1-18-2-4-19(5-3-18)6-11-23-21(26)20-7-12-24(13-8-20)31(27,28)25-14-9-22(10-15-25)29-16-17-30-22/h2-5,20H,6-17H2,1H3,(H,23,26)
InChIKeyMLUXNLODVAGZRV-UHFFFAOYSA-N
MW451.59 g/mol
LogP1.45
Rot. Bonds6

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide (PubChem CID 3243641) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
PubChem CID3243641
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1
InChIInChI=1S/C22H33N3O5S/c1-18-2-4-19(5-3-18)6-11-23-21(26)20-7-12-24(13-8-20)31(27,28)25-14-9-22(10-15-25)29-16-17-30-22/h2-5,20H,6-17H2,1H3,(H,23,26)
InChIKeyMLUXNLODVAGZRV-UHFFFAOYSA-N
XLogP1.45
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide (CID 3243641) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide is Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is MLUXNLODVAGZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-18-2-4-19(5-3-18)6-11-23-21(26)20-7-12-24(13-8-20)31(27,28)25-14-9-22(10-15-25)29-16-17-30-22/h2-5,20H,6-17H2,1H3,(H,23,26).
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 3243641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).