(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C19H26N4O4S — CID 7683516

IUPAC(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3cc(OC)cc(OC)c3)o2)CC1
InChIInChI=1S/C19H26N4O4S/c1-5-22-6-8-23(9-7-22)18(24)13(2)28-19-21-20-17(27-19)14-10-15(25-3)12-16(11-14)26-4/h10-13H,5-9H2,1-4H3/t13-/m0/s1
InChIKeyXNEXQOWSLIQIJQ-ZDUSSCGKSA-N
MW406.51 g/mol
LogP2.40
Rot. Bonds7

About (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 7683516) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID7683516
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3cc(OC)cc(OC)c3)o2)CC1
InChIInChI=1S/C19H26N4O4S/c1-5-22-6-8-23(9-7-22)18(24)13(2)28-19-21-20-17(27-19)14-10-15(25-3)12-16(11-14)26-4/h10-13H,5-9H2,1-4H3/t13-/m0/s1
InChIKeyXNEXQOWSLIQIJQ-ZDUSSCGKSA-N
XLogP2.40
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 7683478
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 42443716
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17453977
1-(azepan-1-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 51234701
methyl (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7683539
(2R)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7418506
(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7683111
(2S)-2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7562531
(2S)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 9362198
N-carbamoyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 4804901
1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 46616774
1-(4-tert-butylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 42981632

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 7683516) is (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3cc(OC)cc(OC)c3)o2)CC1.
What is the InChIKey of (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is XNEXQOWSLIQIJQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-5-22-6-8-23(9-7-22)18(24)13(2)28-19-21-20-17(27-19)14-10-15(25-3)12-16(11-14)26-4/h10-13H,5-9H2,1-4H3/t13-/m0/s1.
What are the key properties of (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
(2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 406.51 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 7683516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).