N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine

C20H18FN3OS2 — CID 17411684

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
SMILESCN(Cc1csc(COc2ccc(F)cc2)n1)Cc1nc2ccccc2s1
InChIInChI=1S/C20H18FN3OS2/c1-24(11-19-23-17-4-2-3-5-18(17)27-19)10-15-13-26-20(22-15)12-25-16-8-6-14(21)7-9-16/h2-9,13H,10-12H2,1H3
InChIKeyZIFZYRVTTJRKHF-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.10
Rot. Bonds7

About N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine

N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine (PubChem CID 17411684) has the molecular formula C20H18FN3OS2 and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
PubChem CID17411684
Molecular FormulaC20H18FN3OS2
Molecular Weight399.52 g/mol
Exact Mass399.09
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
SMILESCN(Cc1csc(COc2ccc(F)cc2)n1)Cc1nc2ccccc2s1
InChIInChI=1S/C20H18FN3OS2/c1-24(11-19-23-17-4-2-3-5-18(17)27-19)10-15-13-26-20(22-15)12-25-16-8-6-14(21)7-9-16/h2-9,13H,10-12H2,1H3
InChIKeyZIFZYRVTTJRKHF-UHFFFAOYSA-N
XLogP5.10
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(2-propyl-1,3-thiazol-4-yl)methanamine
CID 134052869
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanamine
CID 8803958
N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-methoxy-1-phenylmethanamine
CID 166205958
N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide
CID 17445300
N-methyl-1-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 55488970
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
4-fluoro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46009193
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
N-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 55528148
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-methyl-1-(2-pyrazol-1-yl-1,3-thiazol-5-yl)methanamine
CID 166350151
2-[cyclopropyl-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]amino]ethanol
CID 60510275
4-[(4-fluorophenoxy)methyl]-2-propyl-1,3-thiazole
CID 60773447

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine (CID 17411684) is N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine is CN(Cc1csc(COc2ccc(F)cc2)n1)Cc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine?
The InChIKey is ZIFZYRVTTJRKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3OS2/c1-24(11-19-23-17-4-2-3-5-18(17)27-19)10-15-13-26-20(22-15)12-25-16-8-6-14(21)7-9-16/h2-9,13H,10-12H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine?
N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine has a molecular weight of 399.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 17411684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).