(Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide

C28H27N5O2S — CID 170917640

About (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide

(Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide (PubChem CID 170917640) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide
• PubChem CID: 170917640
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide
• SMILES: C=CCc1ccccc1OCCn1cc(/C=C(/C#N)C(=O)Nc2nnc(C(C)C)s2)c2ccccc21
• InChI: InChI=1S/C28H27N5O2S/c1-4-9-20-10-5-8-13-25(20)35-15-14-33-18-22(23-11-6-7-12-24(23)33)16-21(17-29)26(34)30-28-32-31-27(36-28)19(2)3/h4-8,10-13,16,18-19H,1,9,14-15H2,2-3H3,(H,30,32,34)/b21-16-
• InChIKey: IUPQSJRMMLPHOM-PGMHBOJBSA-N
• XLogP: 5.97
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide (CID 170917640) is (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide is C=CCc1ccccc1OCCn1cc(/C=C(/C#N)C(=O)Nc2nnc(C(C)C)s2)c2ccccc21.

What is the InChIKey of (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide?

The InChIKey is IUPQSJRMMLPHOM-PGMHBOJBSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-4-9-20-10-5-8-13-25(20)35-15-14-33-18-22(23-11-6-7-12-24(23)33)16-21(17-29)26(34)30-28-32-31-27(36-28)19(2)3/h4-8,10-13,16,18-19H,1,9,14-15H2,2-3H3,(H,30,32,34)/b21-16-.

What are the key properties of (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide?

(Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide has a molecular weight of 497.62 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-[1-[2-(2-prop-2-enylphenoxy)ethyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 170917640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).