1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C18H18BrN5O2S — CID 35373686

IUPAC1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccs2)no1)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C18H18BrN5O2S/c19-13-3-4-15(20-12-13)23-7-9-24(10-8-23)17(25)6-5-16-21-18(22-26-16)14-2-1-11-27-14/h1-4,11-12H,5-10H2
InChIKeyIMHDTGKLHWYWQZ-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.24
Rot. Bonds5

About 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 35373686) has the molecular formula C18H18BrN5O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID35373686
Molecular FormulaC18H18BrN5O2S
Molecular Weight448.35 g/mol
Exact Mass447.04
IUPAC Name1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2cccs2)no1)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C18H18BrN5O2S/c19-13-3-4-15(20-12-13)23-7-9-24(10-8-23)17(25)6-5-16-21-18(22-26-16)14-2-1-11-27-14/h1-4,11-12H,5-10H2
InChIKeyIMHDTGKLHWYWQZ-UHFFFAOYSA-N
XLogP3.24
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18143113
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 8967237
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-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18121597
1-(3-methylpiperidin-1-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18105333
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-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 30898730
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-[(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
3-(2-hydroxyphenyl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126215
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 35372699
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 120815183

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 35373686) is 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is O=C(CCc1nc(-c2cccs2)no1)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is IMHDTGKLHWYWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S/c19-13-3-4-15(20-12-13)23-7-9-24(10-8-23)17(25)6-5-16-21-18(22-26-16)14-2-1-11-27-14/h1-4,11-12H,5-10H2.
What are the key properties of 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 448.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 35373686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).