2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide

C22H26ClN5O2S2 — CID 4247472

About 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide

2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 4247472) has the molecular formula C22H26ClN5O2S2 and a molecular weight of 492.07 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 4247472
• Molecular Formula: C22H26ClN5O2S2
• Molecular Weight: 492.07 g/mol
• Exact Mass: 491.12
• IUPAC Name: 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Cc1oc(-c2cccc(Cl)c2)nc1CSCC(=O)Nc1nnc(N2C(C)CCCC2C)s1
• InChI: InChI=1S/C22H26ClN5O2S2/c1-13-6-4-7-14(2)28(13)22-27-26-21(32-22)25-19(29)12-31-11-18-15(3)30-20(24-18)16-8-5-9-17(23)10-16/h5,8-10,13-14H,4,6-7,11-12H2,1-3H3,(H,25,26,29)
• InChIKey: GRGILEKSAMGSLK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 84.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.07
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide (CID 4247472) is 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide is Cc1oc(-c2cccc(Cl)c2)nc1CSCC(=O)Nc1nnc(N2C(C)CCCC2C)s1.

What is the InChIKey of 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is GRGILEKSAMGSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2S2/c1-13-6-4-7-14(2)28(13)22-27-26-21(32-22)25-19(29)12-31-11-18-15(3)30-20(24-18)16-8-5-9-17(23)10-16/h5,8-10,13-14H,4,6-7,11-12H2,1-3H3,(H,25,26,29).

What are the key properties of 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide?

2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 492.07 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[5-(2,6-dimethylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 4247472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).