N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine

C16H21ClN2S — CID 82428633

IUPACN-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(Cc2cccc(Cl)c2)nc1CC
InChIInChI=1S/C16H21ClN2S/c1-3-8-18-11-15-14(4-2)19-16(20-15)10-12-6-5-7-13(17)9-12/h5-7,9,18H,3-4,8,10-11H2,1-2H3
InChIKeyQAZLJXWKZYJDPW-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.45
Rot. Bonds7

About N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 82428633) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID82428633
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC NameN-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(Cc2cccc(Cl)c2)nc1CC
InChIInChI=1S/C16H21ClN2S/c1-3-8-18-11-15-14(4-2)19-16(20-15)10-12-6-5-7-13(17)9-12/h5-7,9,18H,3-4,8,10-11H2,1-2H3
InChIKeyQAZLJXWKZYJDPW-UHFFFAOYSA-N
XLogP4.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-ethyl-2-[(3-fluorophenyl)methyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841471
[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methanamine
CID 82428640
N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841447
N-[[2-[(3-chlorophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841219
[4-ethyl-5-(propylaminomethyl)-1,3-thiazol-2-yl]methanol
CID 104841463
N-[[2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 62403730
N-[[4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841445
N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114363967
N-[[2-[(3-chlorophenyl)methyl]-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82422590
N-[[4-ethyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82429324
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62505322
N-[[2-[(2-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841272

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 82428633) is N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(Cc2cccc(Cl)c2)nc1CC.
What is the InChIKey of N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is QAZLJXWKZYJDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-3-8-18-11-15-14(4-2)19-16(20-15)10-12-6-5-7-13(17)9-12/h5-7,9,18H,3-4,8,10-11H2,1-2H3.
What are the key properties of N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 308.88 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 82428633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).