3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine

C35H41N5OS3 — CID 123932590

About 3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine

3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine (PubChem CID 123932590) has the molecular formula C35H41N5OS3 and a molecular weight of 643.95 g/mol. Its IUPAC name is 3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine.

Molecular Properties

• Compound Name: 3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine
• PubChem CID: 123932590
• Molecular Formula: C35H41N5OS3
• Molecular Weight: 643.95 g/mol
• Exact Mass: 643.25
• IUPAC Name: 3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine
• SMILES: c1cc(-c2cc(CNC34CC5CC(C3)CC(c3csc(-c6nnc(CNC78CC9CC(CC(C9)C7)C8)s6)c3)(C5)C4)no2)cs1
• InChI: InChI=1S/C35H41N5OS3/c1-2-42-18-26(1)29-8-28(40-41-29)16-36-35-14-24-6-25(15-35)10-33(9-24,20-35)27-7-30(43-19-27)32-39-38-31(44-32)17-37-34-11-21-3-22(12-34)5-23(4-21)13-34/h1-2,7-8,18-19,21-25,36-37H,3-6,9-17,20H2
• InChIKey: SEYNHVVQPCBPGA-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 75.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.95
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine (CID 123932590) is 3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine.

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

The canonical SMILES for 3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine is c1cc(-c2cc(CNC34CC5CC(C3)CC(c3csc(-c6nnc(CNC78CC9CC(CC(C9)C7)C8)s6)c3)(C5)C4)no2)cs1.

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

The InChIKey is SEYNHVVQPCBPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5OS3/c1-2-42-18-26(1)29-8-28(40-41-29)16-36-35-14-24-6-25(15-35)10-33(9-24,20-35)27-7-30(43-19-27)32-39-38-31(44-32)17-37-34-11-21-3-22(12-34)5-23(4-21)13-34/h1-2,7-8,18-19,21-25,36-37H,3-6,9-17,20H2.

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

3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine has a molecular weight of 643.95 g/mol, XLogP of 8.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[(1-adamantylamino)methyl]-1,3,4-thiadiazol-2-yl]thiophen-3-yl]-N-[(5-thiophen-3-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine is sourced from PubChem (CID 123932590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).