4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one

C17H19N3O2S — CID 56753905

IUPAC4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one
SMILESCc1ccsc1CNc1ccccc1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C17H19N3O2S/c1-12-6-9-23-15(12)10-19-14-5-3-2-4-13(14)17(22)20-8-7-18-16(21)11-20/h2-6,9,19H,7-8,10-11H2,1H3,(H,18,21)
InChIKeyVUIOXWRVWRKAMG-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.24
Rot. Bonds4

About 4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one

4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one (PubChem CID 56753905) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one
PubChem CID56753905
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one
SMILESCc1ccsc1CNc1ccccc1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C17H19N3O2S/c1-12-6-9-23-15(12)10-19-14-5-3-2-4-13(14)17(22)20-8-7-18-16(21)11-20/h2-6,9,19H,7-8,10-11H2,1H3,(H,18,21)
InChIKeyVUIOXWRVWRKAMG-UHFFFAOYSA-N
XLogP2.24
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one?
The IUPAC name of 4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one (CID 56753905) is 4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one?
The canonical SMILES for 4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one is Cc1ccsc1CNc1ccccc1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one?
The InChIKey is VUIOXWRVWRKAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-6-9-23-15(12)10-19-14-5-3-2-4-13(14)17(22)20-8-7-18-16(21)11-20/h2-6,9,19H,7-8,10-11H2,1H3,(H,18,21).
What are the key properties of 4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one?
4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one has a molecular weight of 329.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methylthiophen-2-yl)methylamino]benzoyl]piperazin-2-one is sourced from PubChem (CID 56753905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).