N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide

C25H28N4O4S2 — CID 30462325

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide (PubChem CID 30462325) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide.

Molecular Properties

• Compound Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide
• PubChem CID: 30462325
• Molecular Formula: C25H28N4O4S2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.16
• IUPAC Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide
• SMILES: COc1ccc(S(=O)(=O)CCCC(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1
• InChI: InChI=1S/C25H28N4O4S2/c1-18-16-19(2)24-22(17-18)34-25(27-24)29(14-13-28-12-5-11-26-28)23(30)6-4-15-35(31,32)21-9-7-20(33-3)8-10-21/h5,7-12,16-17H,4,6,13-15H2,1-3H3
• InChIKey: BTLRTBMBEVEWCM-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 94.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide?

The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide (CID 30462325) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide.

What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide?

The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide is COc1ccc(S(=O)(=O)CCCC(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1.

What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide?

The InChIKey is BTLRTBMBEVEWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-18-16-19(2)24-22(17-18)34-25(27-24)29(14-13-28-12-5-11-26-28)23(30)6-4-15-35(31,32)21-9-7-20(33-3)8-10-21/h5,7-12,16-17H,4,6,13-15H2,1-3H3.

What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide?

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide has a molecular weight of 512.66 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide is sourced from PubChem (CID 30462325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).