(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine

C22H18F2N2OS — CID 8830518

IUPAC(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine
SMILESFC(F)Oc1ccc([C@H](NCc2nc3ccccc3s2)c2ccccc2)cc1
InChIInChI=1S/C22H18F2N2OS/c23-22(24)27-17-12-10-16(11-13-17)21(15-6-2-1-3-7-15)25-14-20-26-18-8-4-5-9-19(18)28-20/h1-13,21-22,25H,14H2/t21-/m1/s1
InChIKeyXXVCXUZACHOCLZ-OAQYLSRUSA-N
MW396.46 g/mol
LogP5.78
Rot. Bonds7

About (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine

(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine (PubChem CID 8830518) has the molecular formula C22H18F2N2OS and a molecular weight of 396.46 g/mol. Its IUPAC name is (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine.

Molecular Properties

Compound Name(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine
PubChem CID8830518
Molecular FormulaC22H18F2N2OS
Molecular Weight396.46 g/mol
Exact Mass396.11
IUPAC Name(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine
SMILESFC(F)Oc1ccc([C@H](NCc2nc3ccccc3s2)c2ccccc2)cc1
InChIInChI=1S/C22H18F2N2OS/c23-22(24)27-17-12-10-16(11-13-17)21(15-6-2-1-3-7-15)25-14-20-26-18-8-4-5-9-19(18)28-20/h1-13,21-22,25H,14H2/t21-/m1/s1
InChIKeyXXVCXUZACHOCLZ-OAQYLSRUSA-N
XLogP5.78
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 31101407
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine
CID 26629588
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
2-(1,3-benzothiazol-2-ylmethoxy)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 24641656
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43080820
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
CID 43078244
2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol
CID 63261117
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine?
The IUPAC name of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine (CID 8830518) is (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine.
What is the SMILES notation for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine?
The canonical SMILES for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine is FC(F)Oc1ccc([C@H](NCc2nc3ccccc3s2)c2ccccc2)cc1.
What is the InChIKey of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine?
The InChIKey is XXVCXUZACHOCLZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H18F2N2OS/c23-22(24)27-17-12-10-16(11-13-17)21(15-6-2-1-3-7-15)25-14-20-26-18-8-4-5-9-19(18)28-20/h1-13,21-22,25H,14H2/t21-/m1/s1.
What are the key properties of (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine?
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine has a molecular weight of 396.46 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-[4-(difluoromethoxy)phenyl]-1-phenylmethanamine is sourced from PubChem (CID 8830518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).