N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine

C16H20ClFN2S — CID 114363886

IUPACN-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCCc1nc(Cc2cccc(Cl)c2F)sc1CNCC
InChIInChI=1S/C16H20ClFN2S/c1-3-6-13-14(10-19-4-2)21-15(20-13)9-11-7-5-8-12(17)16(11)18/h5,7-8,19H,3-4,6,9-10H2,1-2H3
InChIKeyZZZUKKWYFCALLR-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.59
Rot. Bonds7

About N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine

N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 114363886) has the molecular formula C16H20ClFN2S and a molecular weight of 326.87 g/mol. Its IUPAC name is N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID114363886
Molecular FormulaC16H20ClFN2S
Molecular Weight326.87 g/mol
Exact Mass326.10
IUPAC NameN-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCCc1nc(Cc2cccc(Cl)c2F)sc1CNCC
InChIInChI=1S/C16H20ClFN2S/c1-3-6-13-14(10-19-4-2)21-15(20-13)9-11-7-5-8-12(17)16(11)18/h5,7-8,19H,3-4,6,9-10H2,1-2H3
InChIKeyZZZUKKWYFCALLR-UHFFFAOYSA-N
XLogP4.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114363616
N-[[2-[(2-chlorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114363967
N-[[2-[(2-chlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841272
5-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
CID 62067040
2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82802807
2-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114360366
N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114366130
1-[2-[(4-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114363402
2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 82790267
N-[[2-[(2-methylphenyl)methyl]-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368742
N-[[4-(methoxymethyl)-2-[(2-methylphenyl)methyl]-1,3-thiazol-5-yl]methyl]ethanamine
CID 114366259
N-[[2-[(2,4-dichlorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 104841447

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine (CID 114363886) is N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine is CCCc1nc(Cc2cccc(Cl)c2F)sc1CNCC.
What is the InChIKey of N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is ZZZUKKWYFCALLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2S/c1-3-6-13-14(10-19-4-2)21-15(20-13)9-11-7-5-8-12(17)16(11)18/h5,7-8,19H,3-4,6,9-10H2,1-2H3.
What are the key properties of N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 326.87 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-chloro-2-fluorophenyl)methyl]-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 114363886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).