1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone

C18H18N4OS — CID 77084224

About 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone

1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone (PubChem CID 77084224) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone
• PubChem CID: 77084224
• Molecular Formula: C18H18N4OS
• Molecular Weight: 338.44 g/mol
• Exact Mass: 338.12
• IUPAC Name: 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1cc(CN2CCc3[nH]cnc3C2c2cccnc2)cs1
• InChI: InChI=1S/C18H18N4OS/c1-12(23)16-7-13(10-24-16)9-22-6-4-15-17(21-11-20-15)18(22)14-3-2-5-19-8-14/h2-3,5,7-8,10-11,18H,4,6,9H2,1H3,(H,20,21)
• InChIKey: ZXOWEDUPSLBWJR-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.44
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone (CID 77084224) is 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCc3[nH]cnc3C2c2cccnc2)cs1.

What is the InChIKey of 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone?

The InChIKey is ZXOWEDUPSLBWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-12(23)16-7-13(10-24-16)9-22-6-4-15-17(21-11-20-15)18(22)14-3-2-5-19-8-14/h2-3,5,7-8,10-11,18H,4,6,9H2,1H3,(H,20,21).

What are the key properties of 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone?

1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone has a molecular weight of 338.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 77084224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).