2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole

C27H31N3OS — CID 143888174

IUPAC2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole
SMILESCCc1nc(CC(C)(C)CCCc2cccc(-c3nc4ccccc4nc3OC)c2)cs1
InChIInChI=1S/C27H31N3OS/c1-5-24-28-21(18-32-24)17-27(2,3)15-9-11-19-10-8-12-20(16-19)25-26(31-4)30-23-14-7-6-13-22(23)29-25/h6-8,10,12-14,16,18H,5,9,11,15,17H2,1-4H3
InChIKeyKXLWSDKNHMZSHK-UHFFFAOYSA-N
MW445.63 g/mol
LogP6.92
Rot. Bonds9

About 2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole

2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole (PubChem CID 143888174) has the molecular formula C27H31N3OS and a molecular weight of 445.63 g/mol. Its IUPAC name is 2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole.

Molecular Properties

Compound Name2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole
PubChem CID143888174
Molecular FormulaC27H31N3OS
Molecular Weight445.63 g/mol
Exact Mass445.22
IUPAC Name2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole
SMILESCCc1nc(CC(C)(C)CCCc2cccc(-c3nc4ccccc4nc3OC)c2)cs1
InChIInChI=1S/C27H31N3OS/c1-5-24-28-21(18-32-24)17-27(2,3)15-9-11-19-10-8-12-20(16-19)25-26(31-4)30-23-14-7-6-13-22(23)29-25/h6-8,10,12-14,16,18H,5,9,11,15,17H2,1-4H3
InChIKeyKXLWSDKNHMZSHK-UHFFFAOYSA-N
XLogP6.92
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole?
The IUPAC name of 2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole (CID 143888174) is 2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole.
What is the SMILES notation for 2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole?
The canonical SMILES for 2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole is CCc1nc(CC(C)(C)CCCc2cccc(-c3nc4ccccc4nc3OC)c2)cs1.
What is the InChIKey of 2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole?
The InChIKey is KXLWSDKNHMZSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3OS/c1-5-24-28-21(18-32-24)17-27(2,3)15-9-11-19-10-8-12-20(16-19)25-26(31-4)30-23-14-7-6-13-22(23)29-25/h6-8,10,12-14,16,18H,5,9,11,15,17H2,1-4H3.
What are the key properties of 2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole?
2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole has a molecular weight of 445.63 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[5-[3-(3-methoxyquinoxalin-2-yl)phenyl]-2,2-dimethylpentyl]-1,3-thiazole is sourced from PubChem (CID 143888174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).