3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide

C24H23N3O2S — CID 3399164

IUPAC3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C
InChIInChI=1S/C24H23N3O2S/c1-15-8-7-11-21-23(15)26-24(30-21)25-22(29)12-13-27-16(2)19(17(3)28)14-20(27)18-9-5-4-6-10-18/h4-11,14H,12-13H2,1-3H3,(H,25,26,29)
InChIKeyDTVABYBPYCDJFM-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.61
Rot. Bonds6

About 3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide

3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 3399164) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
PubChem CID3399164
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C
InChIInChI=1S/C24H23N3O2S/c1-15-8-7-11-21-23(15)26-24(30-21)25-22(29)12-13-27-16(2)19(17(3)28)14-20(27)18-9-5-4-6-10-18/h4-11,14H,12-13H2,1-3H3,(H,25,26,29)
InChIKeyDTVABYBPYCDJFM-UHFFFAOYSA-N
XLogP5.61
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide (CID 3399164) is 3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide is CC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2nc3c(C)cccc3s2)c1C.
What is the InChIKey of 3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is DTVABYBPYCDJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-8-7-11-21-23(15)26-24(30-21)25-22(29)12-13-27-16(2)19(17(3)28)14-20(27)18-9-5-4-6-10-18/h4-11,14H,12-13H2,1-3H3,(H,25,26,29).
What are the key properties of 3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide?
3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 417.53 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 3399164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).