(E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one

C19H23N3O5S — CID 11937601

IUPAC(E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCC[C@H]2c2nnc(S(C)(=O)=O)o2)cc1
InChIInChI=1S/C19H23N3O5S/c1-3-13-26-15-9-6-14(7-10-15)8-11-17(23)22-12-4-5-16(22)18-20-21-19(27-18)28(2,24)25/h6-11,16H,3-5,12-13H2,1-2H3/b11-8+/t16-/m0/s1
InChIKeyDZEQMYUJDCMSKR-KXKDPZRNSA-N
MW405.48 g/mol
LogP2.64
Rot. Bonds7

About (E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one

(E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one (PubChem CID 11937601) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
PubChem CID11937601
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name(E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
SMILESCCCOc1ccc(/C=C/C(=O)N2CCC[C@H]2c2nnc(S(C)(=O)=O)o2)cc1
InChIInChI=1S/C19H23N3O5S/c1-3-13-26-15-9-6-14(7-10-15)8-11-17(23)22-12-4-5-16(22)18-20-21-19(27-18)28(2,24)25/h6-11,16H,3-5,12-13H2,1-2H3/b11-8+/t16-/m0/s1
InChIKeyDZEQMYUJDCMSKR-KXKDPZRNSA-N
XLogP2.64
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 11937596
2-(4-methoxyphenyl)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 11937595
1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 9188175
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 134040270
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
2-methyl-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 11937581
N-[[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43062849
(E)-3-(4-ethoxyphenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 51308000
(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774520
(E)-1-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one
CID 56548069
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one (CID 11937601) is (E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one is CCCOc1ccc(/C=C/C(=O)N2CCC[C@H]2c2nnc(S(C)(=O)=O)o2)cc1.
What is the InChIKey of (E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one?
The InChIKey is DZEQMYUJDCMSKR-KXKDPZRNSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-3-13-26-15-9-6-14(7-10-15)8-11-17(23)22-12-4-5-16(22)18-20-21-19(27-18)28(2,24)25/h6-11,16H,3-5,12-13H2,1-2H3/b11-8+/t16-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one?
(E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one has a molecular weight of 405.48 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]-3-(4-propoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 11937601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).