1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C23H29ClN4O3S2 — CID 42775302

About 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 42775302) has the molecular formula C23H29ClN4O3S2 and a molecular weight of 509.10 g/mol. Its IUPAC name is 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• PubChem CID: 42775302
• Molecular Formula: C23H29ClN4O3S2
• Molecular Weight: 509.10 g/mol
• Exact Mass: 508.14
• IUPAC Name: 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC1)C(=O)C2
• InChI: InChI=1S/C23H29ClN4O3S2/c1-22(2)17-7-8-23(22,19(29)14-17)15-33(30,31)28-11-9-27(10-12-28)21-25-20(26-32-21)13-16-3-5-18(24)6-4-16/h3-6,17H,7-15H2,1-2H3
• InChIKey: MVQDJKMKRXIMDA-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 83.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.10
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The IUPAC name of 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 42775302) is 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The canonical SMILES for 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3nc(Cc4ccc(Cl)cc4)ns3)CC1)C(=O)C2.

What is the InChIKey of 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The InChIKey is MVQDJKMKRXIMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3S2/c1-22(2)17-7-8-23(22,19(29)14-17)15-33(30,31)28-11-9-27(10-12-28)21-25-20(26-32-21)13-16-3-5-18(24)6-4-16/h3-6,17H,7-15H2,1-2H3.

What are the key properties of 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 509.10 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 42775302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).