N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide

C24H27N5OS — CID 78817255

About N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide (PubChem CID 78817255) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
• PubChem CID: 78817255
• Molecular Formula: C24H27N5OS
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.19
• IUPAC Name: N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)NCCc1nc2ccccc2s1
• InChI: InChI=1S/C24H27N5OS/c1-17-20(18(2)29(27-17)19-9-5-4-6-10-19)15-28(3)16-23(30)25-14-13-24-26-21-11-7-8-12-22(21)31-24/h4-12H,13-16H2,1-3H3,(H,25,30)
• InChIKey: OIWAVRLIUGTXIZ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide?

The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide (CID 78817255) is N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide.

What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide?

The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)NCCc1nc2ccccc2s1.

What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide?

The InChIKey is OIWAVRLIUGTXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-17-20(18(2)29(27-17)19-9-5-4-6-10-19)15-28(3)16-23(30)25-14-13-24-26-21-11-7-8-12-22(21)31-24/h4-12H,13-16H2,1-3H3,(H,25,30).

What are the key properties of N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide?

N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide has a molecular weight of 433.58 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]acetamide is sourced from PubChem (CID 78817255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).