1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

C17H23N5O2S — CID 120960893

About 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 120960893) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• PubChem CID: 120960893
• Molecular Formula: C17H23N5O2S
• Molecular Weight: 361.47 g/mol
• Exact Mass: 361.16
• IUPAC Name: 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• SMILES: CN1CCNCC1c1noc(CCC(=O)N2CCc3sccc3C2)n1
• InChI: InChI=1S/C17H23N5O2S/c1-21-8-6-18-10-13(21)17-19-15(24-20-17)2-3-16(23)22-7-4-14-12(11-22)5-9-25-14/h5,9,13,18H,2-4,6-8,10-11H2,1H3
• InChIKey: BDCPBSAQFXHHGI-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 74.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.47
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 120960893) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one.

What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one is CN1CCNCC1c1noc(CCC(=O)N2CCc3sccc3C2)n1.

What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one?

The InChIKey is BDCPBSAQFXHHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-21-8-6-18-10-13(21)17-19-15(24-20-17)2-3-16(23)22-7-4-14-12(11-22)5-9-25-14/h5,9,13,18H,2-4,6-8,10-11H2,1H3.

What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one?

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 361.47 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 120960893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).