benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate

C25H27FN2O2S — CID 138504142

IUPACbenzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccc3sccc3c2)CC1
InChIInChI=1S/C25H27FN2O2S/c26-25(9-11-28(12-10-25)24(29)30-16-18-4-2-1-3-5-18)17-27-22-15-21(22)19-6-7-23-20(14-19)8-13-31-23/h1-8,13-14,21-22,27H,9-12,15-17H2/t21-,22+/m0/s1
InChIKeyGZXXOJFAMSRKJW-FCHUYYIVSA-N
MW438.57 g/mol
LogP5.49
Rot. Bonds6

About benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate

benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 138504142) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
PubChem CID138504142
Molecular FormulaC25H27FN2O2S
Molecular Weight438.57 g/mol
Exact Mass438.18
IUPAC Namebenzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccc3sccc3c2)CC1
InChIInChI=1S/C25H27FN2O2S/c26-25(9-11-28(12-10-25)24(29)30-16-18-4-2-1-3-5-18)17-27-22-15-21(22)19-6-7-23-20(14-19)8-13-31-23/h1-8,13-14,21-22,27H,9-12,15-17H2/t21-,22+/m0/s1
InChIKeyGZXXOJFAMSRKJW-FCHUYYIVSA-N
XLogP5.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate 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 benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate (CID 138504142) is benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(F)(CN[C@@H]2C[C@H]2c2ccc3sccc3c2)CC1.
What is the InChIKey of benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is GZXXOJFAMSRKJW-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c26-25(9-11-28(12-10-25)24(29)30-16-18-4-2-1-3-5-18)17-27-22-15-21(22)19-6-7-23-20(14-19)8-13-31-23/h1-8,13-14,21-22,27H,9-12,15-17H2/t21-,22+/m0/s1.
What are the key properties of benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate?
benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[(1R,2S)-2-(1-benzothiophen-5-yl)cyclopropyl]amino]methyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 138504142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).