5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole

C16H20N6OS — CID 56778046

IUPAC5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole
SMILESCCc1nc(CN2CCCN(c3ncnc4sccc34)CC2)no1
InChIInChI=1S/C16H20N6OS/c1-2-14-19-13(20-23-14)10-21-5-3-6-22(8-7-21)15-12-4-9-24-16(12)18-11-17-15/h4,9,11H,2-3,5-8,10H2,1H3
InChIKeyNABJMQDMMPTBTL-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.35
Rot. Bonds4

About 5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole

5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole (PubChem CID 56778046) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole
PubChem CID56778046
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole
SMILESCCc1nc(CN2CCCN(c3ncnc4sccc34)CC2)no1
InChIInChI=1S/C16H20N6OS/c1-2-14-19-13(20-23-14)10-21-5-3-6-22(8-7-21)15-12-4-9-24-16(12)18-11-17-15/h4,9,11H,2-3,5-8,10H2,1H3
InChIKeyNABJMQDMMPTBTL-UHFFFAOYSA-N
XLogP2.35
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole (CID 56778046) is 5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole is CCc1nc(CN2CCCN(c3ncnc4sccc34)CC2)no1.
What is the InChIKey of 5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole?
The InChIKey is NABJMQDMMPTBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-2-14-19-13(20-23-14)10-21-5-3-6-22(8-7-21)15-12-4-9-24-16(12)18-11-17-15/h4,9,11H,2-3,5-8,10H2,1H3.
What are the key properties of 5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole?
5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole has a molecular weight of 344.44 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56778046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).