1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride

C16H21Cl2N3OS — CID 120746608

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride (PubChem CID 120746608) has the molecular formula C16H21Cl2N3OS and a molecular weight of 374.34 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
• PubChem CID: 120746608
• Molecular Formula: C16H21Cl2N3OS
• Molecular Weight: 374.34 g/mol
• Exact Mass: 373.08
• IUPAC Name: 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
• SMILES: Cl.Cl.N[C@@H]1CN(C(=O)CCc2cscn2)C[C@H]1c1ccccc1
• InChI: InChI=1S/C16H19N3OS.2ClH/c17-15-9-19(8-14(15)12-4-2-1-3-5-12)16(20)7-6-13-10-21-11-18-13;;/h1-5,10-11,14-15H,6-9,17H2;2*1H/t14-,15+;;/m0../s1
• InChIKey: DSYBBOBVCCJMEG-FZMMWMHASA-N
• XLogP: 2.87
• TPSA: 59.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.34
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride?

The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride (CID 120746608) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride.

What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride?

The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride is Cl.Cl.N[C@@H]1CN(C(=O)CCc2cscn2)C[C@H]1c1ccccc1.

What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride?

The InChIKey is DSYBBOBVCCJMEG-FZMMWMHASA-N. The full InChI is InChI=1S/C16H19N3OS.2ClH/c17-15-9-19(8-14(15)12-4-2-1-3-5-12)16(20)7-6-13-10-21-11-18-13;;/h1-5,10-11,14-15H,6-9,17H2;2*1H/t14-,15+;;/m0../s1.

What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride?

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride has a molecular weight of 374.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 120746608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).