[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

C13H17N5O2S — CID 120750643

IUPAC[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESNCc1nc(CN2CCN(C(=O)c3cccs3)CC2)no1
InChIInChI=1S/C13H17N5O2S/c14-8-12-15-11(16-20-12)9-17-3-5-18(6-4-17)13(19)10-2-1-7-21-10/h1-2,7H,3-6,8-9,14H2
InChIKeyBOHBKCHAXAVAKI-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.55
Rot. Bonds4

About [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 120750643) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID120750643
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESNCc1nc(CN2CCN(C(=O)c3cccs3)CC2)no1
InChIInChI=1S/C13H17N5O2S/c14-8-12-15-11(16-20-12)9-17-3-5-18(6-4-17)13(19)10-2-1-7-21-10/h1-2,7H,3-6,8-9,14H2
InChIKeyBOHBKCHAXAVAKI-UHFFFAOYSA-N
XLogP0.55
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 120751325
[3-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752607
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 120751645
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 120752137
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 120751382
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 56819755
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120751384
[4-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 18088783
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 120751079
[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 47521649
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120750981
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 120750643) is [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is NCc1nc(CN2CCN(C(=O)c3cccs3)CC2)no1.
What is the InChIKey of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is BOHBKCHAXAVAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c14-8-12-15-11(16-20-12)9-17-3-5-18(6-4-17)13(19)10-2-1-7-21-10/h1-2,7H,3-6,8-9,14H2.
What are the key properties of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 307.38 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 120750643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).