1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C18H26N4O3S — CID 97092772

IUPAC1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCOCCN1[C@@H](C)CN(C(=O)CCc2nc(-c3cccs3)no2)C[C@@H]1C
InChIInChI=1S/C18H26N4O3S/c1-13-11-21(12-14(2)22(13)8-9-24-3)17(23)7-6-16-19-18(20-25-16)15-5-4-10-26-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyZEETUVUUEAZPSK-KBPBESRZSA-N
MW378.50 g/mol
LogP2.30
Rot. Bonds7

About 1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 97092772) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID97092772
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCOCCN1[C@@H](C)CN(C(=O)CCc2nc(-c3cccs3)no2)C[C@@H]1C
InChIInChI=1S/C18H26N4O3S/c1-13-11-21(12-14(2)22(13)8-9-24-3)17(23)7-6-16-19-18(20-25-16)15-5-4-10-26-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyZEETUVUUEAZPSK-KBPBESRZSA-N
XLogP2.30
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methylpiperidin-1-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18105333
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107565
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107563
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120815183
1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18121597
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one;hydrochloride
CID 119516889
1-[4-(4-acetylphenyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 9089198
1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354596
(3R,4R)-4-cyclopropyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 120979306
1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356502
2-[2-methoxyethyl-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetic acid
CID 119189502
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-phenyl-1,3-thiazol-2-yl)propan-1-one
CID 110629136

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 97092772) is 1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is COCCN1[C@@H](C)CN(C(=O)CCc2nc(-c3cccs3)no2)C[C@@H]1C.
What is the InChIKey of 1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is ZEETUVUUEAZPSK-KBPBESRZSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-13-11-21(12-14(2)22(13)8-9-24-3)17(23)7-6-16-19-18(20-25-16)15-5-4-10-26-15/h4-5,10,13-14H,6-9,11-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 378.50 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 97092772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).