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

C21H31N3O5S — CID 3708168

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1
InChIInChI=1S/C21H31N3O5S/c1-17-2-4-18(5-3-17)16-22-20(25)19-6-10-23(11-7-19)30(26,27)24-12-8-21(9-13-24)28-14-15-29-21/h2-5,19H,6-16H2,1H3,(H,22,25)
InChIKeyYBARFZYJHAIRSG-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.41
Rot. Bonds5

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

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 3708168) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID3708168
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1
InChIInChI=1S/C21H31N3O5S/c1-17-2-4-18(5-3-17)16-22-20(25)19-6-10-23(11-7-19)30(26,27)24-12-8-21(9-13-24)28-14-15-29-21/h2-5,19H,6-16H2,1H3,(H,22,25)
InChIKeyYBARFZYJHAIRSG-UHFFFAOYSA-N
XLogP1.41
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)piperidine-4-carboxamide
CID 3236820
N-(4-methylbenzyl)-1-(morpholin-4-ylsulfonyl)piperidine-4-carboxamide
CID 3238307
N-(2-chlorobenzyl)-1-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)piperidine-4-carboxamide
CID 3240083
1-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 3241077
1-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-N-[2-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 3243641
N-benzyl-1-(morpholin-4-ylsulfonyl)piperidine-4-carboxamide
CID 3245094
1-[(3,5-Dimethylpiperidino)sulfonyl]-N-(4-ethylbenzyl)-4-piperidinecarboxamide
CID 3630366
N-(4-Ethylbenzyl)-1-[(4-methylpiperidino)sulfonyl]-4-piperidinecarboxamide
CID 3689586
1-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 3707508
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)piperidine-4-carboxamide
CID 4091366
N-[3-(4-benzylpiperazin-1-yl)propyl]-1-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)piperidine-4-carboxamide
CID 16194243
N-[2-(4-benzylpiperidin-1-yl)ethyl]-1-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)piperidine-4-carboxamide
CID 16194244

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide (CID 3708168) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=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-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is YBARFZYJHAIRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-17-2-4-18(5-3-17)16-22-20(25)19-6-10-23(11-7-19)30(26,27)24-12-8-21(9-13-24)28-14-15-29-21/h2-5,19H,6-16H2,1H3,(H,22,25).
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 1.41, 5 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-[(4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 3708168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).