(1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine

C24H38F2N2S — CID 135294224

IUPAC(1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine
SMILESCCc1ccc([C@H](CCN2C3CCC2CC(C)C3)NCC2CCC(F)(F)CC2)s1
InChIInChI=1S/C24H38F2N2S/c1-3-21-6-7-23(29-21)22(27-16-18-8-11-24(25,26)12-9-18)10-13-28-19-4-5-20(28)15-17(2)14-19/h6-7,17-20,22,27H,3-5,8-16H2,1-2H3/t17?,19?,20?,22-/m0/s1
InChIKeyCOZJGKFIZREEJC-GBUUITIBSA-N
MW424.65 g/mol
LogP6.42
Rot. Bonds8

About (1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine

(1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine (PubChem CID 135294224) has the molecular formula C24H38F2N2S and a molecular weight of 424.65 g/mol. Its IUPAC name is (1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine
PubChem CID135294224
Molecular FormulaC24H38F2N2S
Molecular Weight424.65 g/mol
Exact Mass424.27
IUPAC Name(1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine
SMILESCCc1ccc([C@H](CCN2C3CCC2CC(C)C3)NCC2CCC(F)(F)CC2)s1
InChIInChI=1S/C24H38F2N2S/c1-3-21-6-7-23(29-21)22(27-16-18-8-11-24(25,26)12-9-18)10-13-28-19-4-5-20(28)15-17(2)14-19/h6-7,17-20,22,27H,3-5,8-16H2,1-2H3/t17?,19?,20?,22-/m0/s1
InChIKeyCOZJGKFIZREEJC-GBUUITIBSA-N
XLogP6.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine?
The IUPAC name of (1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine (CID 135294224) is (1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine.
What is the SMILES notation for (1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine?
The canonical SMILES for (1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine is CCc1ccc([C@H](CCN2C3CCC2CC(C)C3)NCC2CCC(F)(F)CC2)s1.
What is the InChIKey of (1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine?
The InChIKey is COZJGKFIZREEJC-GBUUITIBSA-N. The full InChI is InChI=1S/C24H38F2N2S/c1-3-21-6-7-23(29-21)22(27-16-18-8-11-24(25,26)12-9-18)10-13-28-19-4-5-20(28)15-17(2)14-19/h6-7,17-20,22,27H,3-5,8-16H2,1-2H3/t17?,19?,20?,22-/m0/s1.
What are the key properties of (1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine?
(1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine has a molecular weight of 424.65 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4,4-difluorocyclohexyl)methyl]-1-(5-ethylthiophen-2-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-amine is sourced from PubChem (CID 135294224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).