(E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

C16H21N5O2S — CID 75407206

IUPAC(E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCCc1nc(CN2CCN(C(=O)/C=C/c3csc(C)n3)CC2)no1
InChIInChI=1S/C16H21N5O2S/c1-3-15-18-14(19-23-15)10-20-6-8-21(9-7-20)16(22)5-4-13-11-24-12(2)17-13/h4-5,11H,3,6-10H2,1-2H3/b5-4+
InChIKeyNTCPFBJENUGGPZ-SNAWJCMRSA-N
MW347.44 g/mol
LogP1.75
Rot. Bonds5

About (E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

(E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 75407206) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is (E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID75407206
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name(E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCCc1nc(CN2CCN(C(=O)/C=C/c3csc(C)n3)CC2)no1
InChIInChI=1S/C16H21N5O2S/c1-3-15-18-14(19-23-15)10-20-6-8-21(9-7-20)16(22)5-4-13-11-24-12(2)17-13/h4-5,11H,3,6-10H2,1-2H3/b5-4+
InChIKeyNTCPFBJENUGGPZ-SNAWJCMRSA-N
XLogP1.75
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-phenylbut-2-en-1-one
CID 56786947
2-amino-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119882433
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 78835941
1-[4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 137342741
1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 120704414
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 79614945
3-amino-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119882488
2-(4-aminophenyl)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119882434
[3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120753102
3-amino-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]butan-1-one
CID 119882479
3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937524
(E)-3-(furan-2-yl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 51308010

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 75407206) is (E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is CCc1nc(CN2CCN(C(=O)/C=C/c3csc(C)n3)CC2)no1.
What is the InChIKey of (E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is NTCPFBJENUGGPZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-3-15-18-14(19-23-15)10-20-6-8-21(9-7-20)16(22)5-4-13-11-24-12(2)17-13/h4-5,11H,3,6-10H2,1-2H3/b5-4+.
What are the key properties of (E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 347.44 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 75407206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).