1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione

C20H26N4O2S — CID 3060278

IUPAC1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(Nc3nccs3)cc2)C(=O)C1=O
InChIInChI=1S/C20H26N4O2S/c1-2-3-4-5-11-23-12-13-24(19(26)18(23)25)15-16-6-8-17(9-7-16)22-20-21-10-14-27-20/h6-10,14H,2-5,11-13,15H2,1H3,(H,21,22)
InChIKeyJIHFRULTXJLIKT-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.64
Rot. Bonds9

About 1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione

1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione (PubChem CID 3060278) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione
PubChem CID3060278
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione
SMILESCCCCCCN1CCN(Cc2ccc(Nc3nccs3)cc2)C(=O)C1=O
InChIInChI=1S/C20H26N4O2S/c1-2-3-4-5-11-23-12-13-24(19(26)18(23)25)15-16-6-8-17(9-7-16)22-20-21-10-14-27-20/h6-10,14H,2-5,11-13,15H2,1H3,(H,21,22)
InChIKeyJIHFRULTXJLIKT-UHFFFAOYSA-N
XLogP3.64
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The IUPAC name of 1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione (CID 3060278) is 1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione.
What is the SMILES notation for 1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The canonical SMILES for 1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione is CCCCCCN1CCN(Cc2ccc(Nc3nccs3)cc2)C(=O)C1=O.
What is the InChIKey of 1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
The InChIKey is JIHFRULTXJLIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-2-3-4-5-11-23-12-13-24(19(26)18(23)25)15-16-6-8-17(9-7-16)22-20-21-10-14-27-20/h6-10,14H,2-5,11-13,15H2,1H3,(H,21,22).
What are the key properties of 1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione?
1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione has a molecular weight of 386.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[[4-(1,3-thiazol-2-ylamino)phenyl]methyl]piperazine-2,3-dione is sourced from PubChem (CID 3060278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).