[5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone

C18H25N5O4S2 — CID 53133461

IUPAC[5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCCN1CCN(S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)sc2C)CC1
InChIInChI=1S/C18H25N5O4S2/c1-3-21-8-10-23(11-9-21)29(25,26)15-12-14(28-13(15)2)16-19-20-17(27-16)18(24)22-6-4-5-7-22/h12H,3-11H2,1-2H3
InChIKeyHEGXDPIIAFBLQP-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.67
Rot. Bonds5

About [5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone

[5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53133461) has the molecular formula C18H25N5O4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is [5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID53133461
Molecular FormulaC18H25N5O4S2
Molecular Weight439.56 g/mol
Exact Mass439.13
IUPAC Name[5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCCN1CCN(S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)sc2C)CC1
InChIInChI=1S/C18H25N5O4S2/c1-3-21-8-10-23(11-9-21)29(25,26)15-12-14(28-13(15)2)16-19-20-17(27-16)18(24)22-6-4-5-7-22/h12H,3-11H2,1-2H3
InChIKeyHEGXDPIIAFBLQP-UHFFFAOYSA-N
XLogP1.67
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-N-(2-phenylethyl)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide
CID 53133437
N-(2-methoxy-5-methylphenyl)-2-methyl-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide
CID 53133466
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide
CID 53133536
N-[(3-methoxyphenyl)methyl]-2-methyl-5-[5-(piperidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide
CID 53133514
pyrrolidin-1-yl-[5-(5-pyrrolidin-1-ylsulfonylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]methanone
CID 53011795
[1-[5-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-methylthiophen-3-yl]sulfonylpiperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 53007015
2-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-4-propan-2-yl-1,3-thiazole
CID 50835167
azepan-1-yl-[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]methanone
CID 46393407
[4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134006724
N-(2-methylbutan-2-yl)-4-[5-(pyrrolidine-1-carbonyl)-1,3,4-oxadiazol-2-yl]thiophene-2-sulfonamide
CID 53127450
[5-(4-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone
CID 50837253
1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-methylpropan-2-ol
CID 63237331

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone (CID 53133461) is [5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone is CCN1CCN(S(=O)(=O)c2cc(-c3nnc(C(=O)N4CCCC4)o3)sc2C)CC1.
What is the InChIKey of [5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is HEGXDPIIAFBLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S2/c1-3-21-8-10-23(11-9-21)29(25,26)15-12-14(28-13(15)2)16-19-20-17(27-16)18(24)22-6-4-5-7-22/h12H,3-11H2,1-2H3.
What are the key properties of [5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone?
[5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 439.56 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-ethylpiperazin-1-yl)sulfonyl-5-methylthiophen-2-yl]-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53133461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).