N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide

C20H20ClN3O4S2 — CID 164907663

About N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide

N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide (PubChem CID 164907663) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide
• PubChem CID: 164907663
• Molecular Formula: C20H20ClN3O4S2
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.06
• IUPAC Name: N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide
• SMILES: CC(C)(c1ncc(C(=O)NC23CC(c4nc5ccc(Cl)cc5s4)(C2)C3)o1)S(C)(=O)=O
• InChI: InChI=1S/C20H20ClN3O4S2/c1-18(2,30(3,26)27)16-22-7-13(28-16)15(25)24-20-8-19(9-20,10-20)17-23-12-5-4-11(21)6-14(12)29-17/h4-7H,8-10H2,1-3H3,(H,24,25)
• InChIKey: QNSYUMCCJNCWEY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 102.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide (CID 164907663) is N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide is CC(C)(c1ncc(C(=O)NC23CC(c4nc5ccc(Cl)cc5s4)(C2)C3)o1)S(C)(=O)=O.

What is the InChIKey of N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide?

The InChIKey is QNSYUMCCJNCWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-18(2,30(3,26)27)16-22-7-13(28-16)15(25)24-20-8-19(9-20,10-20)17-23-12-5-4-11(21)6-14(12)29-17/h4-7H,8-10H2,1-3H3,(H,24,25).

What are the key properties of N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide?

N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 164907663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).