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

C17H18ClN3S — CID 53273510

IUPAC2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCn1cccc1-c1cnc(CNCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H18ClN3S/c1-21-10-2-3-15(21)16-11-20-17(22-16)12-19-9-8-13-4-6-14(18)7-5-13/h2-7,10-11,19H,8-9,12H2,1H3
InChIKeyFDVIPOHPMCVAHC-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.13
Rot. Bonds6

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

2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine (PubChem CID 53273510) has the molecular formula C17H18ClN3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine
PubChem CID53273510
Molecular FormulaC17H18ClN3S
Molecular Weight331.87 g/mol
Exact Mass331.09
IUPAC Name2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCn1cccc1-c1cnc(CNCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C17H18ClN3S/c1-21-10-2-3-15(21)16-11-20-17(22-16)12-19-9-8-13-4-6-14(18)7-5-13/h2-7,10-11,19H,8-9,12H2,1H3
InChIKeyFDVIPOHPMCVAHC-UHFFFAOYSA-N
XLogP4.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.13
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-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272786
2-(4-chlorophenyl)-N-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272306
4-[2-[[2-(4-chlorophenyl)ethylamino]methyl]-1,3-thiazol-5-yl]-N,N-dimethylaniline
CID 53272498
N-[[5-(5-bromofuran-2-yl)-1,3-thiazol-2-yl]methyl]-2-(4-chlorophenyl)ethanamine
CID 53273420
2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53271931
N-[[5-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 53271478
2-(4-methoxyphenyl)-N-[(5-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53271692
N-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-phenylethanamine
CID 53272762
N-[[5-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]-1-phenylmethanamine
CID 53271626
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104879651
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
CID 60687993
2-(3-chlorophenyl)-N-[[5-(2-fluorophenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272301

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine (CID 53273510) is 2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine is Cn1cccc1-c1cnc(CNCCc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine?
The InChIKey is FDVIPOHPMCVAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3S/c1-21-10-2-3-15(21)16-11-20-17(22-16)12-19-9-8-13-4-6-14(18)7-5-13/h2-7,10-11,19H,8-9,12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine?
2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine has a molecular weight of 331.87 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[5-(1-methylpyrrol-2-yl)-1,3-thiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 53273510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).