2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol

C21H25N3OS — CID 136552433

IUPAC2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol
SMILESOC(CC1CCCCCN1Cc1cnc2ccccc2n1)c1cccs1
InChIInChI=1S/C21H25N3OS/c25-20(21-10-6-12-26-21)13-17-7-2-1-5-11-24(17)15-16-14-22-18-8-3-4-9-19(18)23-16/h3-4,6,8-10,12,14,17,20,25H,1-2,5,7,11,13,15H2
InChIKeySCSWXJAMNVUTJD-UHFFFAOYSA-N
MW367.52 g/mol
LogP4.56
Rot. Bonds5

About 2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol

2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol (PubChem CID 136552433) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol
PubChem CID136552433
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol
SMILESOC(CC1CCCCCN1Cc1cnc2ccccc2n1)c1cccs1
InChIInChI=1S/C21H25N3OS/c25-20(21-10-6-12-26-21)13-17-7-2-1-5-11-24(17)15-16-14-22-18-8-3-4-9-19(18)23-16/h3-4,6,8-10,12,14,17,20,25H,1-2,5,7,11,13,15H2
InChIKeySCSWXJAMNVUTJD-UHFFFAOYSA-N
XLogP4.56
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol?
The IUPAC name of 2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol (CID 136552433) is 2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol?
The canonical SMILES for 2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol is OC(CC1CCCCCN1Cc1cnc2ccccc2n1)c1cccs1.
What is the InChIKey of 2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol?
The InChIKey is SCSWXJAMNVUTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c25-20(21-10-6-12-26-21)13-17-7-2-1-5-11-24(17)15-16-14-22-18-8-3-4-9-19(18)23-16/h3-4,6,8-10,12,14,17,20,25H,1-2,5,7,11,13,15H2.
What are the key properties of 2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol?
2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol has a molecular weight of 367.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(quinoxalin-2-ylmethyl)azepan-2-yl]-1-thiophen-2-ylethanol is sourced from PubChem (CID 136552433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).