[1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C21H31N5O4S2 — CID 53007015

IUPAC[1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(CC)CC4)CC3)c(C)s2)no1
InChIInChI=1S/C21H31N5O4S2/c1-4-19-22-20(23-30-19)17-14-18(15(3)31-17)32(28,29)26-8-6-16(7-9-26)21(27)25-12-10-24(5-2)11-13-25/h14,16H,4-13H2,1-3H3
InChIKeyFDPDEMNQFKVHQB-UHFFFAOYSA-N
MW481.64 g/mol
LogP2.23
Rot. Bonds6

About [1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 53007015) has the molecular formula C21H31N5O4S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is [1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID53007015
Molecular FormulaC21H31N5O4S2
Molecular Weight481.64 g/mol
Exact Mass481.18
IUPAC Name[1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(CC)CC4)CC3)c(C)s2)no1
InChIInChI=1S/C21H31N5O4S2/c1-4-19-22-20(23-30-19)17-14-18(15(3)31-17)32(28,29)26-8-6-16(7-9-26)21(27)25-12-10-24(5-2)11-13-25/h14,16H,4-13H2,1-3H3
InChIKeyFDPDEMNQFKVHQB-UHFFFAOYSA-N
XLogP2.23
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-4-carboxylate
CID 53041550
[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 93058356
5-ethyl-3-[5-methyl-4-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]-1,2,4-oxadiazole
CID 53041556
[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 53042022
[(3S)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 93068355
[1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 53007067
N-(4-acetylphenyl)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-4-carboxamide
CID 53078594
[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
1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 53042063
1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-pyridin-3-ylpiperidine-4-carboxamide
CID 53042046
(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylic acid
CID 92863922
N-(2,4-dimethylphenyl)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-4-carboxamide
CID 53042061

Frequently Asked Questions

What is the IUPAC name of [1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 53007015) is [1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(CC)CC4)CC3)c(C)s2)no1.
What is the InChIKey of [1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is FDPDEMNQFKVHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S2/c1-4-19-22-20(23-30-19)17-14-18(15(3)31-17)32(28,29)26-8-6-16(7-9-26)21(27)25-12-10-24(5-2)11-13-25/h14,16H,4-13H2,1-3H3.
What are the key properties of [1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 481.64 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 53007015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).