(2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide

C24H26N4O2S — CID 163391452

About (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide

(2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide (PubChem CID 163391452) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
• PubChem CID: 163391452
• Molecular Formula: C24H26N4O2S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.18
• IUPAC Name: (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide
• SMILES: C=C/C(=C(\C=C/C)C(=O)Nc1nnc(CCCC2(C#N)CC2)s1)c1ccccc1OC
• InChI: InChI=1S/C24H26N4O2S/c1-4-9-19(17(5-2)18-10-6-7-11-20(18)30-3)22(29)26-23-28-27-21(31-23)12-8-13-24(16-25)14-15-24/h4-7,9-11H,2,8,12-15H2,1,3H3,(H,26,28,29)/b9-4-,19-17-
• InChIKey: BNEDDAJBBAFGKF-RDFDETCCSA-N
• XLogP: 5.33
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide?

The IUPAC name of (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide (CID 163391452) is (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide.

What is the SMILES notation for (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide?

The canonical SMILES for (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide is C=C/C(=C(\C=C/C)C(=O)Nc1nnc(CCCC2(C#N)CC2)s1)c1ccccc1OC.

What is the InChIKey of (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide?

The InChIKey is BNEDDAJBBAFGKF-RDFDETCCSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-4-9-19(17(5-2)18-10-6-7-11-20(18)30-3)22(29)26-23-28-27-21(31-23)12-8-13-24(16-25)14-15-24/h4-7,9-11H,2,8,12-15H2,1,3H3,(H,26,28,29)/b9-4-,19-17-.

What are the key properties of (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide?

(2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide has a molecular weight of 434.57 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-[5-[3-(1-cyanocyclopropyl)propyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienamide is sourced from PubChem (CID 163391452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).