methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate

C22H25N3O4S — CID 108725511

About methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 108725511) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate
• PubChem CID: 108725511
• Molecular Formula: C22H25N3O4S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.16
• IUPAC Name: methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate
• SMILES: COC(=O)c1ccc(/C=C/C(=O)Nc2nc3c(s2)CN(C(=O)CC(C)C)CC3)cc1
• InChI: InChI=1S/C22H25N3O4S/c1-14(2)12-20(27)25-11-10-17-18(13-25)30-22(23-17)24-19(26)9-6-15-4-7-16(8-5-15)21(28)29-3/h4-9,14H,10-13H2,1-3H3,(H,23,24,26)/b9-6+
• InChIKey: VRWZVAGUFKPQQM-RMKNXTFCSA-N
• XLogP: 3.51
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
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 methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The IUPAC name of methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate (CID 108725511) is methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The canonical SMILES for methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2nc3c(s2)CN(C(=O)CC(C)C)CC3)cc1.

What is the InChIKey of methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

The InChIKey is VRWZVAGUFKPQQM-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14(2)12-20(27)25-11-10-17-18(13-25)30-22(23-17)24-19(26)9-6-15-4-7-16(8-5-15)21(28)29-3/h4-9,14H,10-13H2,1-3H3,(H,23,24,26)/b9-6+.

What are the key properties of methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate?

methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 427.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 108725511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).