(1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine

C19H20F2N2O2S — CID 9048785

IUPAC(1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine
SMILESCOc1cc(CN(C)[C@H](C)c2nc3ccccc3s2)ccc1OC(F)F
InChIInChI=1S/C19H20F2N2O2S/c1-12(18-22-14-6-4-5-7-17(14)26-18)23(2)11-13-8-9-15(25-19(20)21)16(10-13)24-3/h4-10,12,19H,11H2,1-3H3/t12-/m1/s1
InChIKeyYGJFOFKGWMYYNG-GFCCVEGCSA-N
MW378.44 g/mol
LogP5.10
Rot. Bonds7

About (1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine

(1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine (PubChem CID 9048785) has the molecular formula C19H20F2N2O2S and a molecular weight of 378.44 g/mol. Its IUPAC name is (1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine.

Molecular Properties

Compound Name(1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine
PubChem CID9048785
Molecular FormulaC19H20F2N2O2S
Molecular Weight378.44 g/mol
Exact Mass378.12
IUPAC Name(1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine
SMILESCOc1cc(CN(C)[C@H](C)c2nc3ccccc3s2)ccc1OC(F)F
InChIInChI=1S/C19H20F2N2O2S/c1-12(18-22-14-6-4-5-7-17(14)26-18)23(2)11-13-8-9-15(25-19(20)21)16(10-13)24-3/h4-10,12,19H,11H2,1-3H3/t12-/m1/s1
InChIKeyYGJFOFKGWMYYNG-GFCCVEGCSA-N
XLogP5.10
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine with MolForge

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
GW-610
CID 6712941
2-(1-(4-Piperonyl)piperazinyl)benzothiazole
CID 127902
2-(1,3-Benzodioxol-5-yl)-1,3-benzothiazole
CID 781196
2-(2'-Hydroxy-3'-methoxyphenyl)benzothiazole
CID 95754
2-{4-[2-(Piperidin-1-yl)ethyl]phenoxy}-1,3-benzothiazole
CID 11427736
2-[4-(Piperidin-1-ylmethyl)phenoxy]-1,3-benzothiazole
CID 11472798
1-{[4-(1,3-Benzothiazol-2-yloxy)phenyl]methyl}piperidin-4-ol
CID 11473281
2-(3,4-Diethoxyphenyl)-5-fluorobenzothiazole
CID 11666845
Benzothiazol-2-yl-(3,4-dimethoxy-benzyl)-amine
CID 956331
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
4-(1,3-Benzothiazol-2-yl)-2-ethoxyphenol
CID 233994

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine?
The IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine (CID 9048785) is (1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine.
What is the SMILES notation for (1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine?
The canonical SMILES for (1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine is COc1cc(CN(C)[C@H](C)c2nc3ccccc3s2)ccc1OC(F)F.
What is the InChIKey of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine?
The InChIKey is YGJFOFKGWMYYNG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20F2N2O2S/c1-12(18-22-14-6-4-5-7-17(14)26-18)23(2)11-13-8-9-15(25-19(20)21)16(10-13)24-3/h4-10,12,19H,11H2,1-3H3/t12-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine?
(1R)-1-(1,3-benzothiazol-2-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine has a molecular weight of 378.44 g/mol, XLogP of 5.10, 7 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-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylethanamine is sourced from PubChem (CID 9048785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).