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

C15H18ClFN2OS — CID 114366316

IUPACN-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2cccc(Cl)c2F)nc1COC
InChIInChI=1S/C15H18ClFN2OS/c1-3-7-18-8-13-12(9-20-2)19-15(21-13)10-5-4-6-11(16)14(10)17/h4-6,18H,3,7-9H2,1-2H3
InChIKeyYHNFLYGAVXSMOU-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.25
Rot. Bonds7

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

N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 114366316) has the molecular formula C15H18ClFN2OS and a molecular weight of 328.84 g/mol. Its IUPAC name is N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID114366316
Molecular FormulaC15H18ClFN2OS
Molecular Weight328.84 g/mol
Exact Mass328.08
IUPAC NameN-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2cccc(Cl)c2F)nc1COC
InChIInChI=1S/C15H18ClFN2OS/c1-3-7-18-8-13-12(9-20-2)19-15(21-13)10-5-4-6-11(16)14(10)17/h4-6,18H,3,7-9H2,1-2H3
InChIKeyYHNFLYGAVXSMOU-UHFFFAOYSA-N
XLogP4.25
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.25
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-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114366130
N-[[2-(2-bromo-6-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114887805
N-[[2-(3,5-dichlorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 107918079
N-[[2-(3-bromo-4-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114366443
N-[[4-(methoxymethyl)-2-(6-methoxypyridazin-3-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 103375135
N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114366403
N-[[4-(methoxymethyl)-2-(4-methyl-2-pyridinyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114366425
N-[[2-(2-methylphenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82431325
N-[[2-(4-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114366189
N-[[2-(3,5-dimethyl-2-pyridinyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114366327
[2-(2,6-dichlorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol
CID 82441284
N-[[2-(4-methylthiophen-3-yl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114363941

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 114366316) is N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(-c2cccc(Cl)c2F)nc1COC.
What is the InChIKey of N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is YHNFLYGAVXSMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2OS/c1-3-7-18-8-13-12(9-20-2)19-15(21-13)10-5-4-6-11(16)14(10)17/h4-6,18H,3,7-9H2,1-2H3.
What are the key properties of N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 328.84 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-2-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114366316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).