2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C26H32N4O4S — CID 25414273

IUPAC2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)o2)cc1
InChIInChI=1S/C26H32N4O4S/c1-5-29(6-2)19-11-9-18(10-12-19)25-27-28-26(34-25)35-17-24(31)30-15-7-8-22(30)21-16-20(32-3)13-14-23(21)33-4/h9-14,16,22H,5-8,15,17H2,1-4H3/t22-/m0/s1
InChIKeyYCYWOBJAPLMNAL-QFIPXVFZSA-N
MW496.63 g/mol
LogP5.06
Rot. Bonds10

About 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 25414273) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID25414273
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)o2)cc1
InChIInChI=1S/C26H32N4O4S/c1-5-29(6-2)19-11-9-18(10-12-19)25-27-28-26(34-25)35-17-24(31)30-15-7-8-22(30)21-16-20(32-3)13-14-23(21)33-4/h9-14,16,22H,5-8,15,17H2,1-4H3/t22-/m0/s1
InChIKeyYCYWOBJAPLMNAL-QFIPXVFZSA-N
XLogP5.06
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25414271
1-[2-(4-methoxyphenyl)azepan-1-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 42890766
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 55400033
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8809493
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17411645
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 41250938
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 40792057
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1172936
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 41139091
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 40809748
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-N-propan-2-ylanilino)ethanone
CID 56549394
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 34666626

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 25414273) is 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is CCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)o2)cc1.
What is the InChIKey of 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is YCYWOBJAPLMNAL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-5-29(6-2)19-11-9-18(10-12-19)25-27-28-26(34-25)35-17-24(31)30-15-7-8-22(30)21-16-20(32-3)13-14-23(21)33-4/h9-14,16,22H,5-8,15,17H2,1-4H3/t22-/m0/s1.
What are the key properties of 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 496.63 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 25414273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).