acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene

C36H45N5O2S — CID 143752579

About acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene

acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene (PubChem CID 143752579) has the molecular formula C36H45N5O2S and a molecular weight of 611.86 g/mol. Its IUPAC name is acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene.

Molecular Properties

• Compound Name: acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene
• PubChem CID: 143752579
• Molecular Formula: C36H45N5O2S
• Molecular Weight: 611.86 g/mol
• Exact Mass: 611.33
• IUPAC Name: acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene
• SMILES: C#C.Cc1ccccc1.Cc1csc(CN(C)C(=O)c2cccc(C(=O)NCCCNCc3cc(N)cc(C(C)C)c3)c2)n1
• InChI: InChI=1S/C27H35N5O2S.C7H8.C2H2/c1-18(2)23-11-20(12-24(28)14-23)15-29-9-6-10-30-26(33)21-7-5-8-22(13-21)27(34)32(4)16-25-31-19(3)17-35-25;1-7-5-3-2-4-6-7;1-2/h5,7-8,11-14,17-18,29H,6,9-10,15-16,28H2,1-4H3,(H,30,33);2-6H,1H3;1-2H
• InChIKey: QVYOQJZDTHLOEG-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.86
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene?

The IUPAC name of acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene (CID 143752579) is acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene.

What is the SMILES notation for acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene?

The canonical SMILES for acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene is C#C.Cc1ccccc1.Cc1csc(CN(C)C(=O)c2cccc(C(=O)NCCCNCc3cc(N)cc(C(C)C)c3)c2)n1.

What is the InChIKey of acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene?

The InChIKey is QVYOQJZDTHLOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2S.C7H8.C2H2/c1-18(2)23-11-20(12-24(28)14-23)15-29-9-6-10-30-26(33)21-7-5-8-22(13-21)27(34)32(4)16-25-31-19(3)17-35-25;1-7-5-3-2-4-6-7;1-2/h5,7-8,11-14,17-18,29H,6,9-10,15-16,28H2,1-4H3,(H,30,33);2-6H,1H3;1-2H.

What are the key properties of acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene?

acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene has a molecular weight of 611.86 g/mol, XLogP of 6.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-N-[3-[(3-amino-5-propan-2-ylphenyl)methylamino]propyl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide;toluene is sourced from PubChem (CID 143752579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).