N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine

C16H14BrClN2OS — CID 53273420

IUPACN-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine
SMILESClc1ccc(CCNCc2ncc(-c3ccc(Br)o3)s2)cc1
InChIInChI=1S/C16H14BrClN2OS/c17-15-6-5-13(21-15)14-9-20-16(22-14)10-19-8-7-11-1-3-12(18)4-2-11/h1-6,9,19H,7-8,10H2
InChIKeyDNVCIPFFNNGLIL-UHFFFAOYSA-N
MW397.73 g/mol
LogP5.15
Rot. Bonds6

About N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine

N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine (PubChem CID 53273420) has the molecular formula C16H14BrClN2OS and a molecular weight of 397.73 g/mol. Its IUPAC name is N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine
PubChem CID53273420
Molecular FormulaC16H14BrClN2OS
Molecular Weight397.73 g/mol
Exact Mass395.97
IUPAC NameN-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine
SMILESClc1ccc(CCNCc2ncc(-c3ccc(Br)o3)s2)cc1
InChIInChI=1S/C16H14BrClN2OS/c17-15-6-5-13(21-15)14-9-20-16(22-14)10-19-8-7-11-1-3-12(18)4-2-11/h1-6,9,19H,7-8,10H2
InChIKeyDNVCIPFFNNGLIL-UHFFFAOYSA-N
XLogP5.15
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.73
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272306
2-(4-chlorophenyl)-N-[[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272786
2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273510
N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-1-thiophen-2-ylmethanamine
CID 53273444
N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-1-cyclohexylmethanamine
CID 53273361
4-[2-[[2-(4-chlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
CID 53272498
N-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine
CID 53272762
2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53271931
N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 53272874
N-[[5-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 53271478
2-(3-chlorophenyl)-N-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272301
N-[[5-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-phenylmethanamine
CID 53271626

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine?
The IUPAC name of N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine (CID 53273420) is N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine.
What is the SMILES notation for N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine?
The canonical SMILES for N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine is Clc1ccc(CCNCc2ncc(-c3ccc(Br)o3)s2)cc1.
What is the InChIKey of N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine?
The InChIKey is DNVCIPFFNNGLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2OS/c17-15-6-5-13(21-15)14-9-20-16(22-14)10-19-8-7-11-1-3-12(18)4-2-11/h1-6,9,19H,7-8,10H2.
What are the key properties of N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine?
N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine has a molecular weight of 397.73 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 53273420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).