1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide

C26H28N4O3S — CID 75911702

About 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 75911702) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 75911702
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1nc(COc2ccccc2C=CC(=O)Nc2cccc(CN3CCCC3C(N)=O)c2)cs1
• InChI: InChI=1S/C26H28N4O3S/c1-18-28-22(17-34-18)16-33-24-10-3-2-7-20(24)11-12-25(31)29-21-8-4-6-19(14-21)15-30-13-5-9-23(30)26(27)32/h2-4,6-8,10-12,14,17,23H,5,9,13,15-16H2,1H3,(H2,27,32)(H,29,31)
• InChIKey: OBTMGXUVJDPJJT-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 75911702) is 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide is Cc1nc(COc2ccccc2C=CC(=O)Nc2cccc(CN3CCCC3C(N)=O)c2)cs1.

What is the InChIKey of 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is OBTMGXUVJDPJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-18-28-22(17-34-18)16-33-24-10-3-2-7-20(24)11-12-25(31)29-21-8-4-6-19(14-21)15-30-13-5-9-23(30)26(27)32/h2-4,6-8,10-12,14,17,23H,5,9,13,15-16H2,1H3,(H2,27,32)(H,29,31).

What are the key properties of 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide?

1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75911702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).