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

C18H19FN2OS — CID 9048224

IUPAC(1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine
SMILESCOc1ccc(CN(C)[C@H](C)c2nc3ccccc3s2)cc1F
InChIInChI=1S/C18H19FN2OS/c1-12(18-20-15-6-4-5-7-17(15)23-18)21(2)11-13-8-9-16(22-3)14(19)10-13/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyKMOWNGQSJQQVGQ-GFCCVEGCSA-N
MW330.43 g/mol
LogP4.64
Rot. Bonds5

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

(1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine (PubChem CID 9048224) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is (1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name(1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine
PubChem CID9048224
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name(1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine
SMILESCOc1ccc(CN(C)[C@H](C)c2nc3ccccc3s2)cc1F
InChIInChI=1S/C18H19FN2OS/c1-12(18-20-15-6-4-5-7-17(15)23-18)21(2)11-13-8-9-16(22-3)14(19)10-13/h4-10,12H,11H2,1-3H3/t12-/m1/s1
InChIKeyKMOWNGQSJQQVGQ-GFCCVEGCSA-N
XLogP4.64
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 9468713
2-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135722483
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 8694720
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9047764
5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide
CID 78800940
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylnaphthalene-2-carboxamide
CID 9406136
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9047521
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 8805045
2-[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-1,3-benzothiazole
CID 7919383
(1R)-1-(1,3-benzothiazol-2-yl)-N-(1,3-benzoxazol-2-ylmethyl)-N-methylethanamine
CID 9048703
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(2-methoxyphenyl)-N-methylacetamide
CID 9468827

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine?
The IUPAC name of (1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine (CID 9048224) is (1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine.
What is the SMILES notation for (1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine?
The canonical SMILES for (1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine is COc1ccc(CN(C)[C@H](C)c2nc3ccccc3s2)cc1F.
What is the InChIKey of (1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine?
The InChIKey is KMOWNGQSJQQVGQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-12(18-20-15-6-4-5-7-17(15)23-18)21(2)11-13-8-9-16(22-3)14(19)10-13/h4-10,12H,11H2,1-3H3/t12-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine?
(1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine has a molecular weight of 330.43 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine is sourced from PubChem (CID 9048224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).