3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

C24H22FN3O2S — CID 5062408

IUPAC3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3ccc(C)cc3s2)c1C
InChIInChI=1S/C24H22FN3O2S/c1-14-4-9-20-22(12-14)31-24(26-20)27-23(30)10-11-28-15(2)19(16(3)29)13-21(28)17-5-7-18(25)8-6-17/h4-9,12-13H,10-11H2,1-3H3,(H,26,27,30)
InChIKeyXJVREXJKCHEROR-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.75
Rot. Bonds6

About 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 5062408) 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-(6-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID5062408
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3ccc(C)cc3s2)c1C
InChIInChI=1S/C24H22FN3O2S/c1-14-4-9-20-22(12-14)31-24(26-20)27-23(30)10-11-28-15(2)19(16(3)29)13-21(28)17-5-7-18(25)8-6-17/h4-9,12-13H,10-11H2,1-3H3,(H,26,27,30)
InChIKeyXJVREXJKCHEROR-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-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide (CID 5062408) is 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide is CC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3ccc(C)cc3s2)c1C.
What is the InChIKey of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is XJVREXJKCHEROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-14-4-9-20-22(12-14)31-24(26-20)27-23(30)10-11-28-15(2)19(16(3)29)13-21(28)17-5-7-18(25)8-6-17/h4-9,12-13H,10-11H2,1-3H3,(H,26,27,30).
What are the key properties of 3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide?
3-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-(6-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-(6-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 5062408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).