(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C22H23N5OS — CID 170914833

About (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170914833) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170914833
• Molecular Formula: C22H23N5OS
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.16
• IUPAC Name: (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCCc1nnc(NC(=O)/C(C#N)=C\c2cccn2-c2c(C)cccc2CC)s1
• InChI: InChI=1S/C22H23N5OS/c1-4-8-19-25-26-22(29-19)24-21(28)17(14-23)13-18-11-7-12-27(18)20-15(3)9-6-10-16(20)5-2/h6-7,9-13H,4-5,8H2,1-3H3,(H,24,26,28)/b17-13-
• InChIKey: PTOJTCOFFBNRGU-LGMDPLHJSA-N
• XLogP: 4.70
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170914833) is (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCc1nnc(NC(=O)/C(C#N)=C\c2cccn2-c2c(C)cccc2CC)s1.

What is the InChIKey of (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is PTOJTCOFFBNRGU-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-4-8-19-25-26-22(29-19)24-21(28)17(14-23)13-18-11-7-12-27(18)20-15(3)9-6-10-16(20)5-2/h6-7,9-13H,4-5,8H2,1-3H3,(H,24,26,28)/b17-13-.

What are the key properties of (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 405.53 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-(2-ethyl-6-methylphenyl)pyrrol-2-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170914833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).