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

C25H23N5O2S — CID 170911169

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

(Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170911169) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170911169
• Molecular Formula: C25H23N5O2S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.16
• IUPAC Name: (Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: Cc1ccc(C)c(OCCn2cc(/C=C(/C#N)C(=O)Nc3nnc(C)s3)c3ccccc32)c1
• InChI: InChI=1S/C25H23N5O2S/c1-16-8-9-17(2)23(12-16)32-11-10-30-15-20(21-6-4-5-7-22(21)30)13-19(14-26)24(31)27-25-29-28-18(3)33-25/h4-9,12-13,15H,10-11H2,1-3H3,(H,27,29,31)/b19-13-
• InChIKey: QVOFVZUVDOCYEM-UYRXBGFRSA-N
• XLogP: 5.04
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.04
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170911169) is (Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1ccc(C)c(OCCn2cc(/C=C(/C#N)C(=O)Nc3nnc(C)s3)c3ccccc32)c1.

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

The InChIKey is QVOFVZUVDOCYEM-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-16-8-9-17(2)23(12-16)32-11-10-30-15-20(21-6-4-5-7-22(21)30)13-19(14-26)24(31)27-25-29-28-18(3)33-25/h4-9,12-13,15H,10-11H2,1-3H3,(H,27,29,31)/b19-13-.

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

(Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 457.56 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170911169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).