(1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine

C20H18FN3OS — CID 9048769

IUPAC(1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine
SMILESC[C@H](c1nc2ccccc2s1)N(C)Cc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C20H18FN3OS/c1-13(20-23-16-5-3-4-6-18(16)26-20)24(2)12-19-22-11-17(25-19)14-7-9-15(21)10-8-14/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyJRUIJCDAIXYVTQ-CYBMUJFWSA-N
MW367.45 g/mol
LogP5.28
Rot. Bonds5

About (1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine

(1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine (PubChem CID 9048769) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is (1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name(1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine
PubChem CID9048769
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name(1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine
SMILESC[C@H](c1nc2ccccc2s1)N(C)Cc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C20H18FN3OS/c1-13(20-23-16-5-3-4-6-18(16)26-20)24(2)12-19-22-11-17(25-19)14-7-9-15(21)10-8-14/h3-11,13H,12H2,1-2H3/t13-/m1/s1
InChIKeyJRUIJCDAIXYVTQ-CYBMUJFWSA-N
XLogP5.28
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine?
The IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine (CID 9048769) is (1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine.
What is the SMILES notation for (1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine?
The canonical SMILES for (1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine is C[C@H](c1nc2ccccc2s1)N(C)Cc1ncc(-c2ccc(F)cc2)o1.
What is the InChIKey of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine?
The InChIKey is JRUIJCDAIXYVTQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18FN3OS/c1-13(20-23-16-5-3-4-6-18(16)26-20)24(2)12-19-22-11-17(25-19)14-7-9-15(21)10-8-14/h3-11,13H,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine?
(1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine has a molecular weight of 367.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 9048769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).