acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene

C37H44N4O3S — CID 143783139

About acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene

acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene (PubChem CID 143783139) has the molecular formula C37H44N4O3S and a molecular weight of 624.85 g/mol. Its IUPAC name is acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene.

Molecular Properties

• Compound Name: acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene
• PubChem CID: 143783139
• Molecular Formula: C37H44N4O3S
• Molecular Weight: 624.85 g/mol
• Exact Mass: 624.31
• IUPAC Name: acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene
• SMILES: C#C.COc1cccc(CNCCCNC(=O)c2cc(C)cc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)c2)c1.Cc1ccccc1
• InChI: InChI=1S/C28H34N4O3S.C7H8.C2H2/c1-19-13-22(26(33)30-11-6-10-29-17-21-7-4-8-24(15-21)35-3)16-23(14-19)28(34)32-12-5-9-25(32)27-31-20(2)18-36-27;1-7-5-3-2-4-6-7;1-2/h4,7-8,13-16,18,25,29H,5-6,9-12,17H2,1-3H3,(H,30,33);2-6H,1H3;1-2H/t25-;;/m1../s1
• InChIKey: ABFZHZALQKNEQW-KHZPMNTOSA-N
• XLogP: 6.90
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.85
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene?

The IUPAC name of acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene (CID 143783139) is acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene.

What is the SMILES notation for acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene?

The canonical SMILES for acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene is C#C.COc1cccc(CNCCCNC(=O)c2cc(C)cc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)c2)c1.Cc1ccccc1.

What is the InChIKey of acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene?

The InChIKey is ABFZHZALQKNEQW-KHZPMNTOSA-N. The full InChI is InChI=1S/C28H34N4O3S.C7H8.C2H2/c1-19-13-22(26(33)30-11-6-10-29-17-21-7-4-8-24(15-21)35-3)16-23(14-19)28(34)32-12-5-9-25(32)27-31-20(2)18-36-27;1-7-5-3-2-4-6-7;1-2/h4,7-8,13-16,18,25,29H,5-6,9-12,17H2,1-3H3,(H,30,33);2-6H,1H3;1-2H/t25-;;/m1../s1.

What are the key properties of acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene?

acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene has a molecular weight of 624.85 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N-[3-[(3-methoxyphenyl)methylamino]propyl]-3-methyl-5-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide;toluene is sourced from PubChem (CID 143783139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).