N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide

C22H21FN4OS2 — CID 30462605

About N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide

N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide (PubChem CID 30462605) has the molecular formula C22H21FN4OS2 and a molecular weight of 440.57 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide.

Molecular Properties

• Compound Name: N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
• PubChem CID: 30462605
• Molecular Formula: C22H21FN4OS2
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.11
• IUPAC Name: N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
• SMILES: Cc1ccc(SCCC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1
• InChI: InChI=1S/C22H21FN4OS2/c1-16-6-8-17(9-7-16)29-15-10-20(28)27(14-13-26-12-3-11-24-26)22-25-21-18(23)4-2-5-19(21)30-22/h2-9,11-12H,10,13-15H2,1H3
• InChIKey: RFBHIYRNRWFLJQ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide (CID 30462605) is N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide.

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

The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide is Cc1ccc(SCCC(=O)N(CCn2cccn2)c2nc3c(F)cccc3s2)cc1.

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

The InChIKey is RFBHIYRNRWFLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS2/c1-16-6-8-17(9-7-16)29-15-10-20(28)27(14-13-26-12-3-11-24-26)22-25-21-18(23)4-2-5-19(21)30-22/h2-9,11-12H,10,13-15H2,1H3.

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide has a molecular weight of 440.57 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide is sourced from PubChem (CID 30462605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).