(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine

C22H20N2S — CID 26629588

IUPAC(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine
SMILESc1ccc(C[C@H](NCc2nc3ccccc3s2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2S/c1-3-9-17(10-4-1)15-20(18-11-5-2-6-12-18)23-16-22-24-19-13-7-8-14-21(19)25-22/h1-14,20,23H,15-16H2/t20-/m0/s1
InChIKeyUEKNHGYMIZEDDO-FQEVSTJZSA-N
MW344.48 g/mol
LogP5.37
Rot. Bonds6

About (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine

(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine (PubChem CID 26629588) has the molecular formula C22H20N2S and a molecular weight of 344.48 g/mol. Its IUPAC name is (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine.

Molecular Properties

Compound Name(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine
PubChem CID26629588
Molecular FormulaC22H20N2S
Molecular Weight344.48 g/mol
Exact Mass344.13
IUPAC Name(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine
SMILESc1ccc(C[C@H](NCc2nc3ccccc3s2)c2ccccc2)cc1
InChIInChI=1S/C22H20N2S/c1-3-9-17(10-4-1)15-20(18-11-5-2-6-12-18)23-16-22-24-19-13-7-8-14-21(19)25-22/h1-14,20,23H,15-16H2/t20-/m0/s1
InChIKeyUEKNHGYMIZEDDO-FQEVSTJZSA-N
XLogP5.37
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylamino)-3-phenylpropan-1-ol
CID 63261117
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
CID 43078244
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871093
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine
CID 43768933
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
N-(1,3-benzoxazol-2-ylmethyl)-1,2-diphenylethanamine
CID 51110682
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine?
The IUPAC name of (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine (CID 26629588) is (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine.
What is the SMILES notation for (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine?
The canonical SMILES for (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine is c1ccc(C[C@H](NCc2nc3ccccc3s2)c2ccccc2)cc1.
What is the InChIKey of (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine?
The InChIKey is UEKNHGYMIZEDDO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N2S/c1-3-9-17(10-4-1)15-20(18-11-5-2-6-12-18)23-16-22-24-19-13-7-8-14-21(19)25-22/h1-14,20,23H,15-16H2/t20-/m0/s1.
What are the key properties of (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine?
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine has a molecular weight of 344.48 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine is sourced from PubChem (CID 26629588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).