[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone

C31H35N5O4S — CID 155796132

About [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone

[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone (PubChem CID 155796132) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone
• PubChem CID: 155796132
• Molecular Formula: C31H35N5O4S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.24
• IUPAC Name: [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone
• SMILES: COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)c2ccc(C3CCCO3)s2)[nH]1
• InChI: InChI=1S/C31H35N5O4S/c1-38-30-22(15-21-5-2-3-6-23(21)34-30)24-16-32-29(33-24)25-18-35(17-20-10-14-39-19-20)11-12-36(25)31(37)28-9-8-27(41-28)26-7-4-13-40-26/h2-3,5-6,8-9,15-16,20,25-26H,4,7,10-14,17-19H2,1H3,(H,32,33)
• InChIKey: BWGFNZNKTZIWRX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone?

The IUPAC name of [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone (CID 155796132) is [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone.

What is the SMILES notation for [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone?

The canonical SMILES for [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone is COc1nc2ccccc2cc1-c1cnc(C2CN(CC3CCOC3)CCN2C(=O)c2ccc(C3CCCO3)s2)[nH]1.

What is the InChIKey of [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone?

The InChIKey is BWGFNZNKTZIWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-38-30-22(15-21-5-2-3-6-23(21)34-30)24-16-32-29(33-24)25-18-35(17-20-10-14-39-19-20)11-12-36(25)31(37)28-9-8-27(41-28)26-7-4-13-40-26/h2-3,5-6,8-9,15-16,20,25-26H,4,7,10-14,17-19H2,1H3,(H,32,33).

What are the key properties of [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone?

[2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone has a molecular weight of 573.72 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-[5-(oxolan-2-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 155796132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).