(Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C27H32N4O4S — CID 75408485

About (Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 75408485) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
• PubChem CID: 75408485
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: (Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
• SMILES: COc1ccc(/C=C(/C#N)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1
• InChI: InChI=1S/C27H32N4O4S/c1-35-23-10-8-21(9-11-23)18-22(20-28)27(32)29-25-19-24(36(33,34)31-16-6-3-7-17-31)12-13-26(25)30-14-4-2-5-15-30/h8-13,18-19H,2-7,14-17H2,1H3,(H,29,32)/b22-18-
• InChIKey: HJHXFSXDTWJOQS-PYCFMQQDSA-N
• XLogP: 4.41
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.41
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-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 75408485) is (Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide is COc1ccc(/C=C(/C#N)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1.

What is the InChIKey of (Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

The InChIKey is HJHXFSXDTWJOQS-PYCFMQQDSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-35-23-10-8-21(9-11-23)18-22(20-28)27(32)29-25-19-24(36(33,34)31-16-6-3-7-17-31)12-13-26(25)30-14-4-2-5-15-30/h8-13,18-19H,2-7,14-17H2,1H3,(H,29,32)/b22-18-.

What are the key properties of (Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide?

(Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 508.64 g/mol, XLogP of 4.41, 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-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 75408485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).