4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid

C25H28N4O3S — CID 66619527

IUPAC4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid
SMILESCN1CCN(c2ccc(-c3csc(C4(c5ccc(C(=O)O)cc5)CCOCC4)n3)cn2)CC1
InChIInChI=1S/C25H28N4O3S/c1-28-10-12-29(13-11-28)22-7-4-19(16-26-22)21-17-33-24(27-21)25(8-14-32-15-9-25)20-5-2-18(3-6-20)23(30)31/h2-7,16-17H,8-15H2,1H3,(H,30,31)
InChIKeyLSNNDDWCFYDPHA-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.75
Rot. Bonds5

About 4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid

4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid (PubChem CID 66619527) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid
PubChem CID66619527
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid
SMILESCN1CCN(c2ccc(-c3csc(C4(c5ccc(C(=O)O)cc5)CCOCC4)n3)cn2)CC1
InChIInChI=1S/C25H28N4O3S/c1-28-10-12-29(13-11-28)22-7-4-19(16-26-22)21-17-33-24(27-21)25(8-14-32-15-9-25)20-5-2-18(3-6-20)23(30)31/h2-7,16-17H,8-15H2,1H3,(H,30,31)
InChIKeyLSNNDDWCFYDPHA-UHFFFAOYSA-N
XLogP3.75
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid?
The IUPAC name of 4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid (CID 66619527) is 4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid is CN1CCN(c2ccc(-c3csc(C4(c5ccc(C(=O)O)cc5)CCOCC4)n3)cn2)CC1.
What is the InChIKey of 4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid?
The InChIKey is LSNNDDWCFYDPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-28-10-12-29(13-11-28)22-7-4-19(16-26-22)21-17-33-24(27-21)25(8-14-32-15-9-25)20-5-2-18(3-6-20)23(30)31/h2-7,16-17H,8-15H2,1H3,(H,30,31).
What are the key properties of 4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid?
4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid has a molecular weight of 464.59 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid is sourced from PubChem (CID 66619527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).