(2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C17H19N7OS2 — CID 26368521

About (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 26368521) has the molecular formula C17H19N7OS2 and a molecular weight of 401.52 g/mol. Its IUPAC name is (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• PubChem CID: 26368521
• Molecular Formula: C17H19N7OS2
• Molecular Weight: 401.52 g/mol
• Exact Mass: 401.11
• IUPAC Name: (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
• SMILES: C=CCn1c(S[C@H](C)C(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1
• InChI: InChI=1S/C17H19N7OS2/c1-4-10-24-14(12-6-8-18-9-7-12)21-23-17(24)26-11(3)15(25)19-16-22-20-13(5-2)27-16/h4,6-9,11H,1,5,10H2,2-3H3,(H,19,22,25)/t11-/m1/s1
• InChIKey: AWROYUZTVVLROC-LLVKDONJSA-N
• XLogP: 3.06
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The IUPAC name of (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 26368521) is (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The canonical SMILES for (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@H](C)C(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1.

What is the InChIKey of (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

The InChIKey is AWROYUZTVVLROC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N7OS2/c1-4-10-24-14(12-6-8-18-9-7-12)21-23-17(24)26-11(3)15(25)19-16-22-20-13(5-2)27-16/h4,6-9,11H,1,5,10H2,2-3H3,(H,19,22,25)/t11-/m1/s1.

What are the key properties of (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?

(2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 401.52 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 26368521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).