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

C22H30N4O4S2 — CID 53078696

IUPACazepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone
SMILESCc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C22H30N4O4S2/c1-15-19(13-18(31-15)20-23-21(30-24-20)16-8-9-16)32(28,29)26-12-6-7-17(14-26)22(27)25-10-4-2-3-5-11-25/h13,16-17H,2-12,14H2,1H3
InChIKeyFGASNUPLBBSXHS-UHFFFAOYSA-N
MW478.64 g/mol
LogP3.79
Rot. Bonds5

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

azepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone (PubChem CID 53078696) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is azepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone
PubChem CID53078696
Molecular FormulaC22H30N4O4S2
Molecular Weight478.64 g/mol
Exact Mass478.17
IUPAC Nameazepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone
SMILESCc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C22H30N4O4S2/c1-15-19(13-18(31-15)20-23-21(30-24-20)16-8-9-16)32(28,29)26-12-6-7-17(14-26)22(27)25-10-4-2-3-5-11-25/h13,16-17H,2-12,14H2,1H3
InChIKeyFGASNUPLBBSXHS-UHFFFAOYSA-N
XLogP3.79
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3S)-1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93075348
(3R)-1-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidine-3-carboxylic acid
CID 92863930
[(3R)-1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 93058356
(3S)-1-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-cyclohexylpiperidine-3-carboxamide
CID 93068392
[1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 53007067
(4-methylpiperazin-1-yl)-[1-[2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-3-yl]methanone
CID 53007070
(4-methylpiperazin-1-yl)-[(3R)-1-[2-methyl-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-3-yl]methanone
CID 93068367
[(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-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 53042534
1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 53042476
(3R)-1-[5-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 93075695
[1-[2-methyl-5-(5-methyl-1,2,4-oxadiazol-3-yl)thiophen-3-yl]sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 53042022

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone (CID 53078696) is azepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone is Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCCC(C(=O)N2CCCCCC2)C1.
What is the InChIKey of azepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone?
The InChIKey is FGASNUPLBBSXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S2/c1-15-19(13-18(31-15)20-23-21(30-24-20)16-8-9-16)32(28,29)26-12-6-7-17(14-26)22(27)25-10-4-2-3-5-11-25/h13,16-17H,2-12,14H2,1H3.
What are the key properties of azepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone?
azepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone has a molecular weight of 478.64 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 53078696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).