4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine

C25H28N2S — CID 70201126

IUPAC4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine
SMILESCc1sccc1CNC1C2CC2CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2S/c1-17-20(12-13-28-17)15-26-24-22-14-21(22)16-27-25(24)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21-27H,14-16H2,1H3
InChIKeyFBYGJRACHKBTHB-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.95
Rot. Bonds6

About 4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine

4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine (PubChem CID 70201126) has the molecular formula C25H28N2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine.

Molecular Properties

Compound Name4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine
PubChem CID70201126
Molecular FormulaC25H28N2S
Molecular Weight388.58 g/mol
Exact Mass388.20
IUPAC Name4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine
SMILESCc1sccc1CNC1C2CC2CNC1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2S/c1-17-20(12-13-28-17)15-26-24-22-14-21(22)16-27-25(24)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21-27H,14-16H2,1H3
InChIKeyFBYGJRACHKBTHB-UHFFFAOYSA-N
XLogP4.95
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzhydryl-3-azabicyclo[4.1.0]heptan-5-ol
CID 67794050
2-[5-benzhydryl-4-[(2-methoxy-4,5-dimethylphenyl)methylamino]pyrrolidin-3-yl]ethanol
CID 19974869
2-[5-benzhydryl-4-[(2-chlorophenyl)methylamino]pyrrolidin-3-yl]ethanol
CID 19974908
3-methyl-N-[(2-methylthiophen-3-yl)methyl]cyclobutan-1-amine
CID 130581294
2-benzhydryl-N-[(3-methoxythiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811737
2-[5-benzhydryl-4-[(2-methoxy-5-propan-2-ylphenyl)methylamino]pyrrolidin-3-yl]ethanol
CID 19974854
5-benzhydryl-N-[(2-chlorophenyl)methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
CID 67835543
3,3-difluoro-N-[(2-methylthiophen-3-yl)methyl]cyclobutan-1-amine
CID 131204148
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(thiophen-2-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825428
(1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
CID 67908946
(2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 67820435
(3R,6R)-8-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[4.3.1.03,7]decan-9-amine
CID 67836114

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine?
The IUPAC name of 4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine (CID 70201126) is 4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine.
What is the SMILES notation for 4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine?
The canonical SMILES for 4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine is Cc1sccc1CNC1C2CC2CNC1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine?
The InChIKey is FBYGJRACHKBTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2S/c1-17-20(12-13-28-17)15-26-24-22-14-21(22)16-27-25(24)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,21-27H,14-16H2,1H3.
What are the key properties of 4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine?
4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine has a molecular weight of 388.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-[(2-methylthiophen-3-yl)methyl]-3-azabicyclo[4.1.0]heptan-5-amine is sourced from PubChem (CID 70201126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).