[4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone

C22H23N3O2S — CID 9462360

IUPAC[4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(C)n1-c1sccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O2S/c1-16-8-9-17(2)25(16)22-19(10-15-28-22)21(27)24-13-11-23(12-14-24)20(26)18-6-4-3-5-7-18/h3-10,15H,11-14H2,1-2H3
InChIKeyFDMDBDRGRNHLHK-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.75
Rot. Bonds3

About [4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone

[4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 9462360) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is [4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone
PubChem CID9462360
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name[4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(C)n1-c1sccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H23N3O2S/c1-16-8-9-17(2)25(16)22-19(10-15-28-22)21(27)24-13-11-23(12-14-24)20(26)18-6-4-3-5-7-18/h3-10,15H,11-14H2,1-2H3
InChIKeyFDMDBDRGRNHLHK-UHFFFAOYSA-N
XLogP3.75
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone (CID 9462360) is [4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone is Cc1ccc(C)n1-c1sccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is FDMDBDRGRNHLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-16-8-9-17(2)25(16)22-19(10-15-28-22)21(27)24-13-11-23(12-14-24)20(26)18-6-4-3-5-7-18/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone?
[4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 393.51 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carbonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 9462360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).