2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one

C21H26N4O2S — CID 143504885

IUPAC2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one
SMILESCN1CCN(c2nc(-c3ccc(/C4=N/CCCCCC(=O)O4)cc3)cs2)CC1
InChIInChI=1S/C21H26N4O2S/c1-24-11-13-25(14-12-24)21-23-18(15-28-21)16-6-8-17(9-7-16)20-22-10-4-2-3-5-19(26)27-20/h6-9,15H,2-5,10-14H2,1H3/b22-20-
InChIKeyVETXKWSRMPQQPM-XDOYNYLZSA-N
MW398.53 g/mol
LogP3.43
Rot. Bonds3

About 2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one

2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one (PubChem CID 143504885) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one.

Molecular Properties

Compound Name2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one
PubChem CID143504885
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one
SMILESCN1CCN(c2nc(-c3ccc(/C4=N/CCCCCC(=O)O4)cc3)cs2)CC1
InChIInChI=1S/C21H26N4O2S/c1-24-11-13-25(14-12-24)21-23-18(15-28-21)16-6-8-17(9-7-16)20-22-10-4-2-3-5-19(26)27-20/h6-9,15H,2-5,10-14H2,1H3/b22-20-
InChIKeyVETXKWSRMPQQPM-XDOYNYLZSA-N
XLogP3.43
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one?
The IUPAC name of 2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one (CID 143504885) is 2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one.
What is the SMILES notation for 2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one?
The canonical SMILES for 2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one is CN1CCN(c2nc(-c3ccc(/C4=N/CCCCCC(=O)O4)cc3)cs2)CC1.
What is the InChIKey of 2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one?
The InChIKey is VETXKWSRMPQQPM-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-24-11-13-25(14-12-24)21-23-18(15-28-21)16-6-8-17(9-7-16)20-22-10-4-2-3-5-19(26)27-20/h6-9,15H,2-5,10-14H2,1H3/b22-20-.
What are the key properties of 2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one?
2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one has a molecular weight of 398.53 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-5,6,7,8-tetrahydro-4H-1,3-oxazonin-9-one is sourced from PubChem (CID 143504885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).