3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole

C18H23N7OS — CID 120956962

IUPAC3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(C2CCCN(c3ncnc4sccc34)C2)n1
InChIInChI=1S/C18H23N7OS/c1-24-7-5-19-9-14(24)15-22-17(26-23-15)12-3-2-6-25(10-12)16-13-4-8-27-18(13)21-11-20-16/h4,8,11-12,14,19H,2-3,5-7,9-10H2,1H3
InChIKeyGPLLBMDOHPYVDF-UHFFFAOYSA-N
MW385.50 g/mol
LogP2.03
Rot. Bonds3

About 3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole

3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole (PubChem CID 120956962) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole
PubChem CID120956962
Molecular FormulaC18H23N7OS
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole
SMILESCN1CCNCC1c1noc(C2CCCN(c3ncnc4sccc34)C2)n1
InChIInChI=1S/C18H23N7OS/c1-24-7-5-19-9-14(24)15-22-17(26-23-15)12-3-2-6-25(10-12)16-13-4-8-27-18(13)21-11-20-16/h4,8,11-12,14,19H,2-3,5-7,9-10H2,1H3
InChIKeyGPLLBMDOHPYVDF-UHFFFAOYSA-N
XLogP2.03
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole with MolForge

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Related Compounds

(4-fluorophenyl)-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 120960207
1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 18074911
(3R)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-ol
CID 9283193
1-[3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 120956441
5-(1-methylpiperidin-3-yl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 115077691
N-(3-methylpiperidin-4-yl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxamide;hydrochloride
CID 120555723
4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-sulfonamide
CID 120957246
2-methyl-N-[(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)methyl]propan-2-amine
CID 62588139
3-methyl-5-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
CID 86808870
3-(1-methylpiperazin-2-yl)-5-(thiolan-2-yl)-1,2,4-oxadiazole
CID 120958493
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[2,3-d]pyrimidine
CID 11936596
4-[3-[(4-methylphenyl)methyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
CID 53230258

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole (CID 120956962) is 3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole is CN1CCNCC1c1noc(C2CCCN(c3ncnc4sccc34)C2)n1.
What is the InChIKey of 3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is GPLLBMDOHPYVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7OS/c1-24-7-5-19-9-14(24)15-22-17(26-23-15)12-3-2-6-25(10-12)16-13-4-8-27-18(13)21-11-20-16/h4,8,11-12,14,19H,2-3,5-7,9-10H2,1H3.
What are the key properties of 3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole?
3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 385.50 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperazin-2-yl)-5-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 120956962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).