2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C18H26N4O4S — CID 89171998

About 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 89171998) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 89171998
• Molecular Formula: C18H26N4O4S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.17
• IUPAC Name: 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid
• SMILES: CO[C@H]1CN(c2ncc(C(=O)O)s2)CCC1NC(=O)/C(C)=N/C(C)=C(C)C
• InChI: InChI=1S/C18H26N4O4S/c1-10(2)11(3)20-12(4)16(23)21-13-6-7-22(9-14(13)26-5)18-19-8-15(27-18)17(24)25/h8,13-14H,6-7,9H2,1-5H3,(H,21,23)(H,24,25)/b20-12+/t13?,14-/m0/s1
• InChIKey: AKYSVBCRPFLZIG-NRRMDMCDSA-N
• XLogP: 2.33
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 89171998) is 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is CO[C@H]1CN(c2ncc(C(=O)O)s2)CCC1NC(=O)/C(C)=N/C(C)=C(C)C.

What is the InChIKey of 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is AKYSVBCRPFLZIG-NRRMDMCDSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-10(2)11(3)20-12(4)16(23)21-13-6-7-22(9-14(13)26-5)18-19-8-15(27-18)17(24)25/h8,13-14H,6-7,9H2,1-5H3,(H,21,23)(H,24,25)/b20-12+/t13?,14-/m0/s1.

What are the key properties of 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid?

2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 394.50 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-methoxy-4-[2-(3-methylbut-2-en-2-ylimino)propanoylamino]piperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 89171998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).