N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine

C19H27N3O3S2 — CID 54403412

About N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine

N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine (PubChem CID 54403412) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine.

Molecular Properties

• Compound Name: N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine
• PubChem CID: 54403412
• Molecular Formula: C19H27N3O3S2
• Molecular Weight: 409.58 g/mol
• Exact Mass: 409.15
• IUPAC Name: N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine
• SMILES: CNC(c1ccc(CSCCN2C(SC)C2[N+](=O)[O-])o1)C1C2CC3C(C2)C31
• InChI: InChI=1S/C19H27N3O3S2/c1-20-17(15-10-7-12-13(8-10)16(12)15)14-4-3-11(25-14)9-27-6-5-21-18(22(23)24)19(21)26-2/h3-4,10,12-13,15-20H,5-9H2,1-2H3
• InChIKey: VPAKGHXOESZXRG-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 71.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine?

The IUPAC name of N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine (CID 54403412) is N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine.

What is the SMILES notation for N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine?

The canonical SMILES for N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine is CNC(c1ccc(CSCCN2C(SC)C2[N+](=O)[O-])o1)C1C2CC3C(C2)C31.

What is the InChIKey of N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine?

The InChIKey is VPAKGHXOESZXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-20-17(15-10-7-12-13(8-10)16(12)15)14-4-3-11(25-14)9-27-6-5-21-18(22(23)24)19(21)26-2/h3-4,10,12-13,15-20H,5-9H2,1-2H3.

What are the key properties of N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine?

N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine has a molecular weight of 409.58 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[5-[2-(2-methylsulfanyl-3-nitroaziridin-1-yl)ethylsulfanylmethyl]furan-2-yl]-1-(3-tricyclo[2.2.1.02,6]heptanyl)methanamine is sourced from PubChem (CID 54403412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).