N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine

C33H50N4S — CID 166807881

About N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine

N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine (PubChem CID 166807881) has the molecular formula C33H50N4S and a molecular weight of 534.86 g/mol. Its IUPAC name is N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine.

Molecular Properties

• Compound Name: N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine
• PubChem CID: 166807881
• Molecular Formula: C33H50N4S
• Molecular Weight: 534.86 g/mol
• Exact Mass: 534.38
• IUPAC Name: N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine
• SMILES: C=CCCCCCCCNC(C(=C)N1CCCC1C(=C)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
• InChI: InChI=1S/C33H50N4S/c1-8-9-10-11-12-13-14-21-34-32(33(5,6)7)27(4)37-22-15-16-30(37)25(2)35-23-28-17-19-29(20-18-28)31-26(3)36-24-38-31/h8,17-20,24,30,32,34-35H,1-2,4,9-16,21-23H2,3,5-7H3
• InChIKey: BIPVYMBSQIZQCK-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.86
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine?

The IUPAC name of N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine (CID 166807881) is N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine.

What is the SMILES notation for N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine?

The canonical SMILES for N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine is C=CCCCCCCCNC(C(=C)N1CCCC1C(=C)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.

What is the InChIKey of N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine?

The InChIKey is BIPVYMBSQIZQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N4S/c1-8-9-10-11-12-13-14-21-34-32(33(5,6)7)27(4)37-22-15-16-30(37)25(2)35-23-28-17-19-29(20-18-28)31-26(3)36-24-38-31/h8,17-20,24,30,32,34-35H,1-2,4,9-16,21-23H2,3,5-7H3.

What are the key properties of N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine?

N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine has a molecular weight of 534.86 g/mol, XLogP of 8.23, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine is sourced from PubChem (CID 166807881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).