1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

C21H25ClN4O3S — CID 134033742

IUPAC1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESOC(COCc1cccs1)CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H25ClN4O3S/c22-17-5-3-16(4-6-17)21-23-20(29-24-21)13-26-9-7-25(8-10-26)12-18(27)14-28-15-19-2-1-11-30-19/h1-6,11,18,27H,7-10,12-15H2
InChIKeyBXEOQTUTVGINRM-UHFFFAOYSA-N
MW448.98 g/mol
LogP3.15
Rot. Bonds9

About 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 134033742) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID134033742
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Name1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESOC(COCc1cccs1)CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C21H25ClN4O3S/c22-17-5-3-16(4-6-17)21-23-20(29-24-21)13-26-9-7-25(8-10-26)12-18(27)14-28-15-19-2-1-11-30-19/h1-6,11,18,27H,7-10,12-15H2
InChIKeyBXEOQTUTVGINRM-UHFFFAOYSA-N
XLogP3.15
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-chlorophenoxy)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-ol
CID 112840490
1-[4-(2-hydroxypropyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 56802833
(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2381133
1-(4-cyclopropylpiperazin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110908448
(2R)-1-morpholin-4-yl-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2359827
2-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134449
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl-bis(thiophen-2-ylmethyl)azanium
CID 8801280
4-[4-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]piperazin-1-yl]phenol
CID 110877541
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 55502619
[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-phenylmethanol
CID 134056053
1-(4-methoxypiperidin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110882492
(2S)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 95327138

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 134033742) is 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is OC(COCc1cccs1)CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is BXEOQTUTVGINRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c22-17-5-3-16(4-6-17)21-23-20(29-24-21)13-26-9-7-25(8-10-26)12-18(27)14-28-15-19-2-1-11-30-19/h1-6,11,18,27H,7-10,12-15H2.
What are the key properties of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 448.98 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 134033742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).