2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one

C17H23N3OS — CID 3039611

IUPAC2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one
SMILESCC(C)c1ccc(C2SC(N3CCN(C)CC3)=NC2=O)cc1
InChIInChI=1S/C17H23N3OS/c1-12(2)13-4-6-14(7-5-13)15-16(21)18-17(22-15)20-10-8-19(3)9-11-20/h4-7,12,15H,8-11H2,1-3H3
InChIKeyUBALWZHAGSEAET-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.73
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one

2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one (PubChem CID 3039611) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one
PubChem CID3039611
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one
SMILESCC(C)c1ccc(C2SC(N3CCN(C)CC3)=NC2=O)cc1
InChIInChI=1S/C17H23N3OS/c1-12(2)13-4-6-14(7-5-13)15-16(21)18-17(22-15)20-10-8-19(3)9-11-20/h4-7,12,15H,8-11H2,1-3H3
InChIKeyUBALWZHAGSEAET-UHFFFAOYSA-N
XLogP2.73
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one (CID 3039611) is 2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one is CC(C)c1ccc(C2SC(N3CCN(C)CC3)=NC2=O)cc1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one?
The InChIKey is UBALWZHAGSEAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-12(2)13-4-6-14(7-5-13)15-16(21)18-17(22-15)20-10-8-19(3)9-11-20/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one?
2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one has a molecular weight of 317.46 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5-(4-propan-2-ylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 3039611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).