3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide

C24H22FN3O2S — CID 5061567

IUPAC3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C
InChIInChI=1S/C24H22FN3O2S/c1-14-5-4-6-21-23(14)27-24(31-21)26-22(30)11-12-28-15(2)19(16(3)29)13-20(28)17-7-9-18(25)10-8-17/h4-10,13H,11-12H2,1-3H3,(H,26,27,30)
InChIKeyAJOPTRHQXRRFPR-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.75
Rot. Bonds6

About 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide

3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 5061567) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID5061567
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C
InChIInChI=1S/C24H22FN3O2S/c1-14-5-4-6-21-23(14)27-24(31-21)26-22(30)11-12-28-15(2)19(16(3)29)13-20(28)17-7-9-18(25)10-8-17/h4-10,13H,11-12H2,1-3H3,(H,26,27,30)
InChIKeyAJOPTRHQXRRFPR-UHFFFAOYSA-N
XLogP5.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (CID 5061567) is 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide is CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C.
What is the InChIKey of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is AJOPTRHQXRRFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-14-5-4-6-21-23(14)27-24(31-21)26-22(30)11-12-28-15(2)19(16(3)29)13-20(28)17-7-9-18(25)10-8-17/h4-10,13H,11-12H2,1-3H3,(H,26,27,30).
What are the key properties of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 435.52 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 5061567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).