N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide

C25H29N5O2 — CID 59331665

About N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide

N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide (PubChem CID 59331665) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide
• PubChem CID: 59331665
• Molecular Formula: C25H29N5O2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.23
• IUPAC Name: N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide
• SMILES: COc1cccc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)C4CCCNC4)c3)n2)c1
• InChI: InChI=1S/C25H29N5O2/c1-17(18-6-3-9-21(12-18)29-25(31)20-8-5-11-26-14-20)28-24-16-27-15-23(30-24)19-7-4-10-22(13-19)32-2/h3-4,6-7,9-10,12-13,15-17,20,26H,5,8,11,14H2,1-2H3,(H,28,30)(H,29,31)/t17-,20?/m0/s1
• InChIKey: UNXJHWZKZXUVBZ-DIMJTDRSSA-N
• XLogP: 4.26
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide?

The IUPAC name of N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide (CID 59331665) is N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide.

What is the SMILES notation for N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide?

The canonical SMILES for N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide is COc1cccc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)C4CCCNC4)c3)n2)c1.

What is the InChIKey of N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide?

The InChIKey is UNXJHWZKZXUVBZ-DIMJTDRSSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-17(18-6-3-9-21(12-18)29-25(31)20-8-5-11-26-14-20)28-24-16-27-15-23(30-24)19-7-4-10-22(13-19)32-2/h3-4,6-7,9-10,12-13,15-17,20,26H,5,8,11,14H2,1-2H3,(H,28,30)(H,29,31)/t17-,20?/m0/s1.

What are the key properties of N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide?

N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S)-1-[[6-(3-methoxyphenyl)pyrazin-2-yl]amino]ethyl]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 59331665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).