N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine

C16H20N2OS — CID 64507015

IUPACN-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCNCc1csc(-c2cccc3c2OC(C)(C)C3)n1
InChIInChI=1S/C16H20N2OS/c1-4-17-9-12-10-20-15(18-12)13-7-5-6-11-8-16(2,3)19-14(11)13/h5-7,10,17H,4,8-9H2,1-3H3
InChIKeyYHJUWIAVCCVRBO-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.63
Rot. Bonds4

About N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine

N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 64507015) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID64507015
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC NameN-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCNCc1csc(-c2cccc3c2OC(C)(C)C3)n1
InChIInChI=1S/C16H20N2OS/c1-4-17-9-12-10-20-15(18-12)13-7-5-6-11-8-16(2,3)19-14(11)13/h5-7,10,17H,4,8-9H2,1-3H3
InChIKeyYHJUWIAVCCVRBO-UHFFFAOYSA-N
XLogP3.63
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine (CID 64507015) is N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine is CCNCc1csc(-c2cccc3c2OC(C)(C)C3)n1.
What is the InChIKey of N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is YHJUWIAVCCVRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-4-17-9-12-10-20-15(18-12)13-7-5-6-11-8-16(2,3)19-14(11)13/h5-7,10,17H,4,8-9H2,1-3H3.
What are the key properties of N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine?
N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 288.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 64507015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).