3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid

C18H26N4O3S2 — CID 137358142

About 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid

3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 137358142) has the molecular formula C18H26N4O3S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 137358142
• Molecular Formula: C18H26N4O3S2
• Molecular Weight: 410.57 g/mol
• Exact Mass: 410.14
• IUPAC Name: 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1nc(NC2CCCN(C(=O)O)C2)sc1SCc1ncc(C(C)(C)C)o1
• InChI: InChI=1S/C18H26N4O3S2/c1-11-15(26-10-14-19-8-13(25-14)18(2,3)4)27-16(20-11)21-12-6-5-7-22(9-12)17(23)24/h8,12H,5-7,9-10H2,1-4H3,(H,20,21)(H,23,24)
• InChIKey: VQRNGRXSLLUYBA-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 91.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.57
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid (CID 137358142) is 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid is Cc1nc(NC2CCCN(C(=O)O)C2)sc1SCc1ncc(C(C)(C)C)o1.

What is the InChIKey of 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is VQRNGRXSLLUYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S2/c1-11-15(26-10-14-19-8-13(25-14)18(2,3)4)27-16(20-11)21-12-6-5-7-22(9-12)17(23)24/h8,12H,5-7,9-10H2,1-4H3,(H,20,21)(H,23,24).

What are the key properties of 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid?

3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 410.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 137358142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).