1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C25H25N5O2S — CID 43059204

IUPAC1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccncc2)no1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1
InChIInChI=1S/C25H25N5O2S/c31-24(9-8-23-27-25(28-32-23)20-10-12-26-13-11-20)30-16-14-29(15-17-30)18-21-6-7-22(33-21)19-4-2-1-3-5-19/h1-7,10-13H,8-9,14-18H2
InChIKeyZNNHJUWQKHQLBS-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.14
Rot. Bonds7

About 1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 43059204) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID43059204
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESO=C(CCc1nc(-c2ccncc2)no1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1
InChIInChI=1S/C25H25N5O2S/c31-24(9-8-23-27-25(28-32-23)20-10-12-26-13-11-20)30-16-14-29(15-17-30)18-21-6-7-22(33-21)19-4-2-1-3-5-19/h1-7,10-13H,8-9,14-18H2
InChIKeyZNNHJUWQKHQLBS-UHFFFAOYSA-N
XLogP4.14
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[5-(3-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43062593
1-(4-benzyl-1,4-diazepan-1-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 43044241
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46577121
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328
1-morpholin-4-yl-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762654
1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100762673
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
CID 55622804
1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18121593
1-[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 46471821
1-[4-(2-phenylethyl)piperazin-1-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 18121597
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 43059204) is 1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one is O=C(CCc1nc(-c2ccncc2)no1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1.
What is the InChIKey of 1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is ZNNHJUWQKHQLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c31-24(9-8-23-27-25(28-32-23)20-10-12-26-13-11-20)30-16-14-29(15-17-30)18-21-6-7-22(33-21)19-4-2-1-3-5-19/h1-7,10-13H,8-9,14-18H2.
What are the key properties of 1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 459.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 43059204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).