N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C15H18BrFN2OS — CID 114366403

IUPACN-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2cc(F)cc(Br)c2)nc1COC
InChIInChI=1S/C15H18BrFN2OS/c1-3-4-18-8-14-13(9-20-2)19-15(21-14)10-5-11(16)7-12(17)6-10/h5-7,18H,3-4,8-9H2,1-2H3
InChIKeyWCTJYAYBQWWKGT-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.36
Rot. Bonds7

About N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 114366403) has the molecular formula C15H18BrFN2OS and a molecular weight of 373.29 g/mol. Its IUPAC name is N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID114366403
Molecular FormulaC15H18BrFN2OS
Molecular Weight373.29 g/mol
Exact Mass372.03
IUPAC NameN-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2cc(F)cc(Br)c2)nc1COC
InChIInChI=1S/C15H18BrFN2OS/c1-3-4-18-8-14-13(9-20-2)19-15(21-14)10-5-11(16)7-12(17)6-10/h5-7,18H,3-4,8-9H2,1-2H3
InChIKeyWCTJYAYBQWWKGT-UHFFFAOYSA-N
XLogP4.36
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.36
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

N-[[2-(3-bromo-4-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114366443
N-[[2-(3-bromo-5-fluorophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114363835
N-[[2-(3,5-dichlorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 107918079
N-[[2-(3,5-difluorophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114363996
N-[[2-(3-fluoro-5-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114364081
N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368711
N-[[2-(4-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114366189
N-[[2-(2-bromo-6-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114887805
N-[[2-(3-bromo-5-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841562
1-[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114368371
N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114366316
1-[2-(3-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114366087

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 114366403) is N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(-c2cc(F)cc(Br)c2)nc1COC.
What is the InChIKey of N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is WCTJYAYBQWWKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2OS/c1-3-4-18-8-14-13(9-20-2)19-15(21-14)10-5-11(16)7-12(17)6-10/h5-7,18H,3-4,8-9H2,1-2H3.
What are the key properties of N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 373.29 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114366403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).