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

C20H18FN3OS — CID 9048766

IUPAC(1S)-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-/m0/s1
InChIKeyJRUIJCDAIXYVTQ-ZDUSSCGKSA-N
MW367.45 g/mol
LogP5.28
Rot. Bonds5

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

(1S)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine (PubChem CID 9048766) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is (1S)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine
PubChem CID9048766
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name(1S)-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-/m0/s1
InChIKeyJRUIJCDAIXYVTQ-ZDUSSCGKSA-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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Related Compounds

2-(2,4-Difluorophenyl)-5-methyl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,3-oxazole
CID 16191257
2-(2-fluorobenzyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24790230
2-(4-methoxybenzyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24816935
2-[[2-(1,3-Benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 4788904
2-[[2-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16293657
5-(4-fluorophenyl)-N-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)oxazole-2-carboxamide
CID 16950336
N-(3-(Benzo[d]thiazol-2-yl)thiophen-2-yl)-4-(oxazol-5-yl)benzenesulfonamide
CID 45268840
N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-2-(4-methyl-1,3-thiazol-2-yl)propan-2-amine
CID 71869006
2-[2-(4-Fluorophenyl)ethyl]-6-thiophen-2-yl-[1,3]oxazolo[5,4-b]pyridine
CID 155538119
2-(4-Methylthieno[3,2-b]pyrrol-5-yl)-5-phenyl-1,3-oxazole
CID 156017924
2-[(2-Phenyl-1,3-oxazol-5-yl)methylthio]benzothiazole
CID 683050
N-[4-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]thiazole-2-carboxamide
CID 163367405

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine?
The IUPAC name of (1S)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine (CID 9048766) is (1S)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine.
What is the SMILES notation for (1S)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine?
The canonical SMILES for (1S)-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 (1S)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine?
The InChIKey is JRUIJCDAIXYVTQ-ZDUSSCGKSA-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-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine?
(1S)-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 (1S)-1-(1,3-benzothiazol-2-yl)-N-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 9048766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).