(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine

C27H30N2S — CID 23376848

IUPAC(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
SMILESCSc1ccccc1CN[C@H]1[C@@H]2CCN(C2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2S/c1-30-24-15-9-8-14-22(24)18-28-26-23-16-17-29(19-23)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,23,25-28H,16-19H2,1H3/t23-,26+,27+/m1/s1
InChIKeyVIKDIFZTINRPOT-NPAAKHOSSA-N
MW414.62 g/mol
LogP5.40
Rot. Bonds7

About (2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine

(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine (PubChem CID 23376848) has the molecular formula C27H30N2S and a molecular weight of 414.62 g/mol. Its IUPAC name is (2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine.

Molecular Properties

Compound Name(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
PubChem CID23376848
Molecular FormulaC27H30N2S
Molecular Weight414.62 g/mol
Exact Mass414.21
IUPAC Name(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
SMILESCSc1ccccc1CN[C@H]1[C@@H]2CCN(C2)[C@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2S/c1-30-24-15-9-8-14-22(24)18-28-26-23-16-17-29(19-23)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,23,25-28H,16-19H2,1H3/t23-,26+,27+/m1/s1
InChIKeyVIKDIFZTINRPOT-NPAAKHOSSA-N
XLogP5.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
The IUPAC name of (2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine (CID 23376848) is (2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine.
What is the SMILES notation for (2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
The canonical SMILES for (2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine is CSc1ccccc1CN[C@H]1[C@@H]2CCN(C2)[C@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
The InChIKey is VIKDIFZTINRPOT-NPAAKHOSSA-N. The full InChI is InChI=1S/C27H30N2S/c1-30-24-15-9-8-14-22(24)18-28-26-23-16-17-29(19-23)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,23,25-28H,16-19H2,1H3/t23-,26+,27+/m1/s1.
What are the key properties of (2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine?
(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine has a molecular weight of 414.62 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine is sourced from PubChem (CID 23376848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).