[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C16H22N4O2S — CID 129400871

About [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 129400871) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
• PubChem CID: 129400871
• Molecular Formula: C16H22N4O2S
• Molecular Weight: 334.45 g/mol
• Exact Mass: 334.15
• IUPAC Name: [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
• SMILES: Cc1cc(C(=O)N2CC[C@@H](CN(C)Cc3scnc3C)C2)no1
• InChI: InChI=1S/C16H22N4O2S/c1-11-6-14(18-22-11)16(21)20-5-4-13(8-20)7-19(3)9-15-12(2)17-10-23-15/h6,10,13H,4-5,7-9H2,1-3H3/t13-/m0/s1
• InChIKey: PNAVLFNUYVWWKR-ZDUSSCGKSA-N
• XLogP: 2.34
• TPSA: 62.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.45
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

The IUPAC name of [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 129400871) is [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

What is the SMILES notation for [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

The canonical SMILES for [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@@H](CN(C)Cc3scnc3C)C2)no1.

What is the InChIKey of [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

The InChIKey is PNAVLFNUYVWWKR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-6-14(18-22-11)16(21)20-5-4-13(8-20)7-19(3)9-15-12(2)17-10-23-15/h6,10,13H,4-5,7-9H2,1-3H3/t13-/m0/s1.

What are the key properties of [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

[(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 334.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 129400871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).