(2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C22H27N5O2S — CID 8938921

About (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 8938921) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
• PubChem CID: 8938921
• Molecular Formula: C22H27N5O2S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.19
• IUPAC Name: (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
• SMILES: C=CCn1c(S[C@@H](C)C(=O)Nc2cc(C)on2)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C22H27N5O2S/c1-7-12-27-19(16-8-10-17(11-9-16)22(4,5)6)24-25-21(27)30-15(3)20(28)23-18-13-14(2)29-26-18/h7-11,13,15H,1,12H2,2-6H3,(H,23,26,28)/t15-/m0/s1
• InChIKey: BBPPSIQPSFNUKZ-HNNXBMFYSA-N
• XLogP: 4.84
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.56
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?

The IUPAC name of (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 8938921) is (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

What is the SMILES notation for (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?

The canonical SMILES for (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2cc(C)on2)nnc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?

The InChIKey is BBPPSIQPSFNUKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-7-12-27-19(16-8-10-17(11-9-16)22(4,5)6)24-25-21(27)30-15(3)20(28)23-18-13-14(2)29-26-18/h7-11,13,15H,1,12H2,2-6H3,(H,23,26,28)/t15-/m0/s1.

What are the key properties of (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?

(2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 425.56 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 8938921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).