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

C24H26N4O2S2 — CID 30462329

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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide (PubChem CID 30462329) has the molecular formula C24H26N4O2S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
• PubChem CID: 30462329
• Molecular Formula: C24H26N4O2S2
• Molecular Weight: 466.63 g/mol
• Exact Mass: 466.15
• IUPAC Name: N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
• SMILES: COc1ccc(SCCC(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1
• InChI: InChI=1S/C24H26N4O2S2/c1-17-15-18(2)23-21(16-17)32-24(26-23)28(13-12-27-11-4-10-25-27)22(29)9-14-31-20-7-5-19(30-3)6-8-20/h4-8,10-11,15-16H,9,12-14H2,1-3H3
• InChIKey: HKHRYLBYRUAYCA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide (CID 30462329) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide.

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

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

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

The InChIKey is HKHRYLBYRUAYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S2/c1-17-15-18(2)23-21(16-17)32-24(26-23)28(13-12-27-11-4-10-25-27)22(29)9-14-31-20-7-5-19(30-3)6-8-20/h4-8,10-11,15-16H,9,12-14H2,1-3H3.

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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide has a molecular weight of 466.63 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide is sourced from PubChem (CID 30462329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).