N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine

C35H40N4O2S2 — CID 123755472

About N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine

N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine (PubChem CID 123755472) has the molecular formula C35H40N4O2S2 and a molecular weight of 612.87 g/mol. Its IUPAC name is N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine.

Molecular Properties

• Compound Name: N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine
• PubChem CID: 123755472
• Molecular Formula: C35H40N4O2S2
• Molecular Weight: 612.87 g/mol
• Exact Mass: 612.26
• IUPAC Name: N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine
• SMILES: c1sc(-c2ccc(-c3cc(CNC45CC6CC(CC(C6)C4)C5)on3)s2)cc1-c1cc(CNC23CC4CC(CC2C4)C3)no1
• InChI: InChI=1S/C35H40N4O2S2/c1-2-32(43-31(1)29-11-28(40-39-29)18-36-34-12-20-3-21(13-34)5-22(4-20)14-34)33-9-25(19-42-33)30-10-27(38-41-30)17-37-35-15-23-6-24(16-35)8-26(35)7-23/h1-2,9-11,19-24,26,36-37H,3-8,12-18H2
• InChIKey: XIWYQZUPJSBZLB-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.87
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine?

The IUPAC name of N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine (CID 123755472) is N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine.

What is the SMILES notation for N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine?

The canonical SMILES for N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine is c1sc(-c2ccc(-c3cc(CNC45CC6CC(CC(C6)C4)C5)on3)s2)cc1-c1cc(CNC23CC4CC(CC2C4)C3)no1.

What is the InChIKey of N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine?

The InChIKey is XIWYQZUPJSBZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O2S2/c1-2-32(43-31(1)29-11-28(40-39-29)18-36-34-12-20-3-21(13-34)5-22(4-20)14-34)33-9-25(19-42-33)30-10-27(38-41-30)17-37-35-15-23-6-24(16-35)8-26(35)7-23/h1-2,9-11,19-24,26,36-37H,3-8,12-18H2.

What are the key properties of N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine?

N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine has a molecular weight of 612.87 g/mol, XLogP of 8.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[5-[4-[3-[(3-tricyclo[3.3.1.03,7]nonanylamino)methyl]-1,2-oxazol-5-yl]thiophen-2-yl]thiophen-2-yl]-1,2-oxazol-5-yl]methyl]adamantan-1-amine is sourced from PubChem (CID 123755472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).