N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline

C23H26N4OS — CID 90287264

IUPACN,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline
SMILESCN(C)c1ccc(C#Cc2nc3cscc3nc2OCCN2CCCCC2)cc1
InChIInChI=1S/C23H26N4OS/c1-26(2)19-9-6-18(7-10-19)8-11-20-23(25-22-17-29-16-21(22)24-20)28-15-14-27-12-4-3-5-13-27/h6-7,9-10,16-17H,3-5,12-15H2,1-2H3
InChIKeyCLVOHXMFYNZSSA-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.02
Rot. Bonds5

About N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline

N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline (PubChem CID 90287264) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline
PubChem CID90287264
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC NameN,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline
SMILESCN(C)c1ccc(C#Cc2nc3cscc3nc2OCCN2CCCCC2)cc1
InChIInChI=1S/C23H26N4OS/c1-26(2)19-9-6-18(7-10-19)8-11-20-23(25-22-17-29-16-21(22)24-20)28-15-14-27-12-4-3-5-13-27/h6-7,9-10,16-17H,3-5,12-15H2,1-2H3
InChIKeyCLVOHXMFYNZSSA-UHFFFAOYSA-N
XLogP4.02
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline (CID 90287264) is N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline is CN(C)c1ccc(C#Cc2nc3cscc3nc2OCCN2CCCCC2)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline?
The InChIKey is CLVOHXMFYNZSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-26(2)19-9-6-18(7-10-19)8-11-20-23(25-22-17-29-16-21(22)24-20)28-15-14-27-12-4-3-5-13-27/h6-7,9-10,16-17H,3-5,12-15H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline?
N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline has a molecular weight of 406.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[3-(2-piperidin-1-ylethoxy)thieno[3,4-b]pyrazin-2-yl]ethynyl]aniline is sourced from PubChem (CID 90287264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).