1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

C34H40F2N4O2S — CID 142242779

About 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 142242779) has the molecular formula C34H40F2N4O2S and a molecular weight of 606.78 g/mol. Its IUPAC name is 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
• PubChem CID: 142242779
• Molecular Formula: C34H40F2N4O2S
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.28
• IUPAC Name: 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
• SMILES: CCCN(C)C(=O)c1cc(C(=O)NCCCNCc2cccc(CC)c2)cc(-c2nccs2)c1.Cc1cc(F)cc(F)c1
• InChI: InChI=1S/C27H34N4O2S.C7H6F2/c1-4-13-31(3)27(33)24-17-22(16-23(18-24)26-30-12-14-34-26)25(32)29-11-7-10-28-19-21-9-6-8-20(5-2)15-21;1-5-2-6(8)4-7(9)3-5/h6,8-9,12,14-18,28H,4-5,7,10-11,13,19H2,1-3H3,(H,29,32);2-4H,1H3
• InChIKey: HLKSPOMACNYAQT-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The IUPAC name of 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (CID 142242779) is 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The canonical SMILES for 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is CCCN(C)C(=O)c1cc(C(=O)NCCCNCc2cccc(CC)c2)cc(-c2nccs2)c1.Cc1cc(F)cc(F)c1.

What is the InChIKey of 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

The InChIKey is HLKSPOMACNYAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2S.C7H6F2/c1-4-13-31(3)27(33)24-17-22(16-23(18-24)26-30-12-14-34-26)25(32)29-11-7-10-28-19-21-9-6-8-20(5-2)15-21;1-5-2-6(8)4-7(9)3-5/h6,8-9,12,14-18,28H,4-5,7,10-11,13,19H2,1-3H3,(H,29,32);2-4H,1H3.

What are the key properties of 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?

1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 606.78 g/mol, XLogP of 7.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-5-methylbenzene;1-N-[3-[(3-ethylphenyl)methylamino]propyl]-3-N-methyl-3-N-propyl-5-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 142242779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).