3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole

C16H17N5OS — CID 136531288

IUPAC3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole
SMILESCN1CCN(c2ccnc(-c3noc(-c4ccsc4)n3)c2)CC1
InChIInChI=1S/C16H17N5OS/c1-20-5-7-21(8-6-20)13-2-4-17-14(10-13)15-18-16(22-19-15)12-3-9-23-11-12/h2-4,9-11H,5-8H2,1H3
InChIKeyYITGHOALVSSUGQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.61
Rot. Bonds3

About 3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole

3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 136531288) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID136531288
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole
SMILESCN1CCN(c2ccnc(-c3noc(-c4ccsc4)n3)c2)CC1
InChIInChI=1S/C16H17N5OS/c1-20-5-7-21(8-6-20)13-2-4-17-14(10-13)15-18-16(22-19-15)12-3-9-23-11-12/h2-4,9-11H,5-8H2,1H3
InChIKeyYITGHOALVSSUGQ-UHFFFAOYSA-N
XLogP2.61
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole (CID 136531288) is 3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole is CN1CCN(c2ccnc(-c3noc(-c4ccsc4)n3)c2)CC1.
What is the InChIKey of 3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is YITGHOALVSSUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-20-5-7-21(8-6-20)13-2-4-17-14(10-13)15-18-16(22-19-15)12-3-9-23-11-12/h2-4,9-11H,5-8H2,1H3.
What are the key properties of 3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 327.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 136531288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).