methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate

C27H28N4O2S — CID 123792230

About methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate

methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate (PubChem CID 123792230) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate.

Molecular Properties

• Compound Name: methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate
• PubChem CID: 123792230
• Molecular Formula: C27H28N4O2S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.19
• IUPAC Name: methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate
• SMILES: C=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NCc1cncs1
• InChI: InChI=1S/C27H28N4O2S/c1-17(2)33-26-11-8-19(12-20(26)13-28)27(32-4)31-18(3)22-6-5-7-24-23(22)9-10-25(24)30-15-21-14-29-16-34-21/h5-8,11-12,14,16-17,25,30H,3,9-10,15H2,1-2,4H3/b31-27-
• InChIKey: FWNQWEPXYDAYQP-QVTSOHHYSA-N
• XLogP: 5.64
• TPSA: 79.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate?

The IUPAC name of methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate (CID 123792230) is methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate.

What is the SMILES notation for methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate?

The canonical SMILES for methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate is C=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2NCc1cncs1.

What is the InChIKey of methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate?

The InChIKey is FWNQWEPXYDAYQP-QVTSOHHYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-17(2)33-26-11-8-19(12-20(26)13-28)27(32-4)31-18(3)22-6-5-7-24-23(22)9-10-25(24)30-15-21-14-29-16-34-21/h5-8,11-12,14,16-17,25,30H,3,9-10,15H2,1-2,4H3/b31-27-.

What are the key properties of methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate?

methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate has a molecular weight of 472.61 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(1,3-thiazol-5-ylmethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate is sourced from PubChem (CID 123792230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).