N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C21H27N5O4S2 — CID 2107463

About N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2107463) has the molecular formula C21H27N5O4S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 2107463
• Molecular Formula: C21H27N5O4S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.15
• IUPAC Name: N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
• InChI: InChI=1S/C21H27N5O4S2/c1-15(2)21(3,14-22)23-18(27)13-31-20-25-24-19(30-20)16-8-7-9-17(12-16)32(28,29)26-10-5-4-6-11-26/h7-9,12,15H,4-6,10-11,13H2,1-3H3,(H,23,27)/t21-/m0/s1
• InChIKey: LTZVRPNOFQLIAG-NRFANRHFSA-N
• XLogP: 3.06
• TPSA: 129.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 2107463) is N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1.

What is the InChIKey of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is LTZVRPNOFQLIAG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N5O4S2/c1-15(2)21(3,14-22)23-18(27)13-31-20-25-24-19(30-20)16-8-7-9-17(12-16)32(28,29)26-10-5-4-6-11-26/h7-9,12,15H,4-6,10-11,13H2,1-3H3,(H,23,27)/t21-/m0/s1.

What are the key properties of N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 477.61 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2107463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).