1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone

C21H28N4O6S2 — CID 53028650

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone
SMILESCc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)c(C)s2)no1
InChIInChI=1S/C21H28N4O6S2/c1-14-18(13-17(32-14)19-22-15(2)31-23-19)33(27,28)25-7-3-16(4-8-25)20(26)24-9-5-21(6-10-24)29-11-12-30-21/h13,16H,3-12H2,1-2H3
InChIKeyLYYBEICLXDEVDO-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.18
Rot. Bonds4

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone (PubChem CID 53028650) has the molecular formula C21H28N4O6S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone
PubChem CID53028650
Molecular FormulaC21H28N4O6S2
Molecular Weight496.61 g/mol
Exact Mass496.15
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone
SMILESCc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)c(C)s2)no1
InChIInChI=1S/C21H28N4O6S2/c1-14-18(13-17(32-14)19-22-15(2)31-23-19)33(27,28)25-7-3-16(4-8-25)20(26)24-9-5-21(6-10-24)29-11-12-30-21/h13,16H,3-12H2,1-2H3
InChIKeyLYYBEICLXDEVDO-UHFFFAOYSA-N
XLogP2.18
TPSA115.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 53042022
[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 53028649
[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93075348
(4-methylpiperidin-1-yl)-[1-[2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone
CID 53007020
[1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 53007015
N-(3-chlorophenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-4-carboxamide
CID 53042600
1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 53042597
N-(2,5-dimethylphenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-4-carboxamide
CID 53042602
N-(2-methoxy-5-methylphenyl)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidine-4-carboxamide
CID 53042033
(3R)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonyl-N-phenylpiperidine-3-carboxamide
CID 93075433
(3R)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 93075420
ethyl 1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-4-carboxylate
CID 53041550

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone (CID 53028650) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone is Cc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)c(C)s2)no1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone?
The InChIKey is LYYBEICLXDEVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6S2/c1-14-18(13-17(32-14)19-22-15(2)31-23-19)33(27,28)25-7-3-16(4-8-25)20(26)24-9-5-21(6-10-24)29-11-12-30-21/h13,16H,3-12H2,1-2H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone has a molecular weight of 496.61 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 53028650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).