N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide

C26H31N3O2S — CID 55610923

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCCOc1ccccc1-c1nc(CC(=O)NCC(CC)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C26H31N3O2S/c1-3-22(29-14-13-19-9-5-6-10-20(19)17-29)16-27-25(30)15-21-18-32-26(28-21)23-11-7-8-12-24(23)31-4-2/h5-12,18,22H,3-4,13-17H2,1-2H3,(H,27,30)
InChIKeyCYSHQOMJTOHQHJ-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.70
Rot. Bonds9

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 55610923) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
PubChem CID55610923
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
SMILESCCOc1ccccc1-c1nc(CC(=O)NCC(CC)N2CCc3ccccc3C2)cs1
InChIInChI=1S/C26H31N3O2S/c1-3-22(29-14-13-19-9-5-6-10-20(19)17-29)16-27-25(30)15-21-18-32-26(28-21)23-11-7-8-12-24(23)31-4-2/h5-12,18,22H,3-4,13-17H2,1-2H3,(H,27,30)
InChIKeyCYSHQOMJTOHQHJ-UHFFFAOYSA-N
XLogP4.70
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide (CID 55610923) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide is CCOc1ccccc1-c1nc(CC(=O)NCC(CC)N2CCc3ccccc3C2)cs1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
The InChIKey is CYSHQOMJTOHQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-3-22(29-14-13-19-9-5-6-10-20(19)17-29)16-27-25(30)15-21-18-32-26(28-21)23-11-7-8-12-24(23)31-4-2/h5-12,18,22H,3-4,13-17H2,1-2H3,(H,27,30).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 449.62 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 55610923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).