2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide

C26H27Cl2N5O3S — CID 139474127

About 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide

2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide (PubChem CID 139474127) has the molecular formula C26H27Cl2N5O3S and a molecular weight of 560.51 g/mol. Its IUPAC name is 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide
• PubChem CID: 139474127
• Molecular Formula: C26H27Cl2N5O3S
• Molecular Weight: 560.51 g/mol
• Exact Mass: 559.12
• IUPAC Name: 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide
• SMILES: COc1cc(C(N)=O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3)nc12
• InChI: InChI=1S/C26H27Cl2N5O3S/c1-14(2)24-16(22(31-36-24)21-17(27)5-4-6-18(21)28)13-32-7-9-33(10-8-32)26-30-23-19(35-3)11-15(25(29)34)12-20(23)37-26/h4-6,11-12,14H,7-10,13H2,1-3H3,(H2,29,34)
• InChIKey: YSQALXYXRXBUFU-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 97.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide (CID 139474127) is 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide is COc1cc(C(N)=O)cc2sc(N3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C(C)C)CC3)nc12.

What is the InChIKey of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide?

The InChIKey is YSQALXYXRXBUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N5O3S/c1-14(2)24-16(22(31-36-24)21-17(27)5-4-6-18(21)28)13-32-7-9-33(10-8-32)26-30-23-19(35-3)11-15(25(29)34)12-20(23)37-26/h4-6,11-12,14H,7-10,13H2,1-3H3,(H2,29,34).

What are the key properties of 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide?

2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide has a molecular weight of 560.51 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methyl]piperazin-1-yl]-4-methoxy-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 139474127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).