N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride

C18H26Cl2N4OS — CID 87743575

About N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride

N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride (PubChem CID 87743575) has the molecular formula C18H26Cl2N4OS and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride
• PubChem CID: 87743575
• Molecular Formula: C18H26Cl2N4OS
• Molecular Weight: 417.41 g/mol
• Exact Mass: 416.12
• IUPAC Name: N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride
• SMILES: CC(=O)Nc1nc(CCc2ccc(CN3CCC(N)C3)cc2)cs1.Cl.Cl
• InChI: InChI=1S/C18H24N4OS.2ClH/c1-13(23)20-18-21-17(12-24-18)7-6-14-2-4-15(5-3-14)10-22-9-8-16(19)11-22;;/h2-5,12,16H,6-11,19H2,1H3,(H,20,21,23);2*1H
• InChIKey: YNCRDJRSIWTTDY-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.41
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride?

The IUPAC name of N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride (CID 87743575) is N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride.

What is the SMILES notation for N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride?

The canonical SMILES for N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride is CC(=O)Nc1nc(CCc2ccc(CN3CCC(N)C3)cc2)cs1.Cl.Cl.

What is the InChIKey of N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride?

The InChIKey is YNCRDJRSIWTTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.2ClH/c1-13(23)20-18-21-17(12-24-18)7-6-14-2-4-15(5-3-14)10-22-9-8-16(19)11-22;;/h2-5,12,16H,6-11,19H2,1H3,(H,20,21,23);2*1H.

What are the key properties of N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride?

N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride has a molecular weight of 417.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride is sourced from PubChem (CID 87743575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).