1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

C23H26N4O4S2 — CID 1457006

IUPAC1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1
InChIInChI=1S/C23H26N4O4S2/c28-21(15-19-6-4-14-32-19)26-11-3-5-18(16-26)23-24-22(25-31-23)17-7-9-20(10-8-17)33(29,30)27-12-1-2-13-27/h4,6-10,14,18H,1-3,5,11-13,15-16H2/t18-/m1/s1
InChIKeyKPFNUQRZWYZPGE-GOSISDBHSA-N
MW486.62 g/mol
LogP3.53
Rot. Bonds6

About 1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone

1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 1457006) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID1457006
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Name1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1
InChIInChI=1S/C23H26N4O4S2/c28-21(15-19-6-4-14-32-19)26-11-3-5-18(16-26)23-24-22(25-31-23)17-7-9-20(10-8-17)33(29,30)27-12-1-2-13-27/h4,6-10,14,18H,1-3,5,11-13,15-16H2/t18-/m1/s1
InChIKeyKPFNUQRZWYZPGE-GOSISDBHSA-N
XLogP3.53
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 655180
[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 1457013
3-cyclopentyl-1-[3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 3226200
1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 87051841
1-[3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 3226096
N-cyclohexyl-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 648652
1-[4-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 53104824
5-cyclohexyl-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075266
1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 42764789
3-(4-methylphenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 22424714
1-[3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 56686217
5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-3-phenyl-1,2,4-oxadiazole
CID 46350393

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone (CID 1457006) is 1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1.
What is the InChIKey of 1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is KPFNUQRZWYZPGE-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c28-21(15-19-6-4-14-32-19)26-11-3-5-18(16-26)23-24-22(25-31-23)17-7-9-20(10-8-17)33(29,30)27-12-1-2-13-27/h4,6-10,14,18H,1-3,5,11-13,15-16H2/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 486.62 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 1457006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).