(2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

C21H28FN5OS — CID 40679629

About (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

(2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 40679629) has the molecular formula C21H28FN5OS and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
• PubChem CID: 40679629
• Molecular Formula: C21H28FN5OS
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.20
• IUPAC Name: (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
• SMILES: C=CCNC(=O)[C@H](C)Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1
• InChI: InChI=1S/C21H28FN5OS/c1-4-12-23-20(28)16(3)29-21-25-24-19(15(2)26-13-6-5-7-14-26)27(21)18-10-8-17(22)9-11-18/h4,8-11,15-16H,1,5-7,12-14H2,2-3H3,(H,23,28)/t15-,16+/m1/s1
• InChIKey: GEDVXMDWMDNWJL-CVEARBPZSA-N
• XLogP: 3.74
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?

The IUPAC name of (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (CID 40679629) is (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.

What is the SMILES notation for (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?

The canonical SMILES for (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1.

What is the InChIKey of (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?

The InChIKey is GEDVXMDWMDNWJL-CVEARBPZSA-N. The full InChI is InChI=1S/C21H28FN5OS/c1-4-12-23-20(28)16(3)29-21-25-24-19(15(2)26-13-6-5-7-14-26)27(21)18-10-8-17(22)9-11-18/h4,8-11,15-16H,1,5-7,12-14H2,2-3H3,(H,23,28)/t15-,16+/m1/s1.

What are the key properties of (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?

(2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 417.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 40679629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).