(Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C25H28N6O2S — CID 170912415

About (Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170912415) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• PubChem CID: 170912415
• Molecular Formula: C25H28N6O2S
• Molecular Weight: 476.61 g/mol
• Exact Mass: 476.20
• IUPAC Name: (Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
• SMILES: COc1ccccc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCC(C)CC3)s2)c1C
• InChI: InChI=1S/C25H28N6O2S/c1-16-9-11-30(12-10-16)25-29-28-24(34-25)27-23(32)20(15-26)14-19-13-17(2)31(18(19)3)21-7-5-6-8-22(21)33-4/h5-8,13-14,16H,9-12H2,1-4H3,(H,27,28,32)/b20-14-
• InChIKey: QDQSLWWTPRNCFW-ZHZULCJRSA-N
• XLogP: 4.74
• TPSA: 96.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170912415) is (Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccccc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2nnc(N3CCC(C)CC3)s2)c1C.

What is the InChIKey of (Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

The InChIKey is QDQSLWWTPRNCFW-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-16-9-11-30(12-10-16)25-29-28-24(34-25)27-23(32)20(15-26)14-19-13-17(2)31(18(19)3)21-7-5-6-8-22(21)33-4/h5-8,13-14,16H,9-12H2,1-4H3,(H,27,28,32)/b20-14-.

What are the key properties of (Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?

(Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 476.61 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170912415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).