N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine

C19H18ClFN2O2S — CID 53271539

IUPACN-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine
SMILESCOc1cccc(CNCc2ncc(-c3c(F)cccc3Cl)s2)c1OC
InChIInChI=1S/C19H18ClFN2O2S/c1-24-15-8-3-5-12(19(15)25-2)9-22-11-17-23-10-16(26-17)18-13(20)6-4-7-14(18)21/h3-8,10,22H,9,11H2,1-2H3
InChIKeyYRIRJLUIWWTPRW-UHFFFAOYSA-N
MW392.88 g/mol
LogP4.91
Rot. Bonds7

About N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine

N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine (PubChem CID 53271539) has the molecular formula C19H18ClFN2O2S and a molecular weight of 392.88 g/mol. Its IUPAC name is N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine
PubChem CID53271539
Molecular FormulaC19H18ClFN2O2S
Molecular Weight392.88 g/mol
Exact Mass392.08
IUPAC NameN-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine
SMILESCOc1cccc(CNCc2ncc(-c3c(F)cccc3Cl)s2)c1OC
InChIInChI=1S/C19H18ClFN2O2S/c1-24-15-8-3-5-12(19(15)25-2)9-22-11-17-23-10-16(26-17)18-13(20)6-4-7-14(18)21/h3-8,10,22H,9,11H2,1-2H3
InChIKeyYRIRJLUIWWTPRW-UHFFFAOYSA-N
XLogP4.91
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine?
The IUPAC name of N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine (CID 53271539) is N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine is COc1cccc(CNCc2ncc(-c3c(F)cccc3Cl)s2)c1OC.
What is the InChIKey of N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine?
The InChIKey is YRIRJLUIWWTPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O2S/c1-24-15-8-3-5-12(19(15)25-2)9-22-11-17-23-10-16(26-17)18-13(20)6-4-7-14(18)21/h3-8,10,22H,9,11H2,1-2H3.
What are the key properties of N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine?
N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine has a molecular weight of 392.88 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-6-fluorophenyl)-1,3-thiazol-2-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine is sourced from PubChem (CID 53271539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).