[(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone

C17H25N3OS — CID 56707569

IUPAC[(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone
SMILESCc1ccccc1SC1CCN(C(=O)[C@@H]2C[C@@H](N)CN2)CC1
InChIInChI=1S/C17H25N3OS/c1-12-4-2-3-5-16(12)22-14-6-8-20(9-7-14)17(21)15-10-13(18)11-19-15/h2-5,13-15,19H,6-11,18H2,1H3/t13-,15+/m1/s1
InChIKeyYQTWFMJQDXQKNH-HIFRSBDPSA-N
MW319.47 g/mol
LogP1.77
Rot. Bonds3

About [(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone

[(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone (PubChem CID 56707569) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is [(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone
PubChem CID56707569
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name[(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone
SMILESCc1ccccc1SC1CCN(C(=O)[C@@H]2C[C@@H](N)CN2)CC1
InChIInChI=1S/C17H25N3OS/c1-12-4-2-3-5-16(12)22-14-6-8-20(9-7-14)17(21)15-10-13(18)11-19-15/h2-5,13-15,19H,6-11,18H2,1H3/t13-,15+/m1/s1
InChIKeyYQTWFMJQDXQKNH-HIFRSBDPSA-N
XLogP1.77
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone 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 [(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The IUPAC name of [(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone (CID 56707569) is [(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone.
What is the SMILES notation for [(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The canonical SMILES for [(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone is Cc1ccccc1SC1CCN(C(=O)[C@@H]2C[C@@H](N)CN2)CC1.
What is the InChIKey of [(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The InChIKey is YQTWFMJQDXQKNH-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-12-4-2-3-5-16(12)22-14-6-8-20(9-7-14)17(21)15-10-13(18)11-19-15/h2-5,13-15,19H,6-11,18H2,1H3/t13-,15+/m1/s1.
What are the key properties of [(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone?
[(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone has a molecular weight of 319.47 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-aminopyrrolidin-2-yl]-[4-(2-methylphenyl)sulfanylpiperidin-1-yl]methanone is sourced from PubChem (CID 56707569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).