(2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide

C24H22N4O2S — CID 146448811

About (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide

(2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide (PubChem CID 146448811) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 146448811
• Molecular Formula: C24H22N4O2S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.15
• IUPAC Name: (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide
• SMILES: C=CC(=O)Nc1ccc(-c2cccc([C@H](C)C(=O)Nc3ncc(CC)s3)c2)cc1C#N
• InChI: InChI=1S/C24H22N4O2S/c1-4-20-14-26-24(31-20)28-23(30)15(3)16-7-6-8-17(11-16)18-9-10-21(19(12-18)13-25)27-22(29)5-2/h5-12,14-15H,2,4H2,1,3H3,(H,27,29)(H,26,28,30)/t15-/m0/s1
• InChIKey: PLSQFUZNBFYSNP-HNNXBMFYSA-N
• XLogP: 5.11
• TPSA: 94.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide (CID 146448811) is (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide is C=CC(=O)Nc1ccc(-c2cccc([C@H](C)C(=O)Nc3ncc(CC)s3)c2)cc1C#N.

What is the InChIKey of (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is PLSQFUZNBFYSNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-4-20-14-26-24(31-20)28-23(30)15(3)16-7-6-8-17(11-16)18-9-10-21(19(12-18)13-25)27-22(29)5-2/h5-12,14-15H,2,4H2,1,3H3,(H,27,29)(H,26,28,30)/t15-/m0/s1.

What are the key properties of (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide?

(2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 430.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 146448811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).