2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone

C23H23N5O4S — CID 59466230

IUPAC2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone
SMILESO=C(C(O)c1ccc2c(c1)OCO2)N1CCN(c2ccc(SNc3ccncn3)cc2)CC1
InChIInChI=1S/C23H23N5O4S/c29-22(16-1-6-19-20(13-16)32-15-31-19)23(30)28-11-9-27(10-12-28)17-2-4-18(5-3-17)33-26-21-7-8-24-14-25-21/h1-8,13-14,22,29H,9-12,15H2,(H,24,25,26)
InChIKeyWMBJHPPRSFERFP-UHFFFAOYSA-N
MW465.54 g/mol
LogP2.71
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone (PubChem CID 59466230) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone
PubChem CID59466230
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone
SMILESO=C(C(O)c1ccc2c(c1)OCO2)N1CCN(c2ccc(SNc3ccncn3)cc2)CC1
InChIInChI=1S/C23H23N5O4S/c29-22(16-1-6-19-20(13-16)32-15-31-19)23(30)28-11-9-27(10-12-28)17-2-4-18(5-3-17)33-26-21-7-8-24-14-25-21/h1-8,13-14,22,29H,9-12,15H2,(H,24,25,26)
InChIKeyWMBJHPPRSFERFP-UHFFFAOYSA-N
XLogP2.71
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone (CID 59466230) is 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone is O=C(C(O)c1ccc2c(c1)OCO2)N1CCN(c2ccc(SNc3ccncn3)cc2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone?
The InChIKey is WMBJHPPRSFERFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c29-22(16-1-6-19-20(13-16)32-15-31-19)23(30)28-11-9-27(10-12-28)17-2-4-18(5-3-17)33-26-21-7-8-24-14-25-21/h1-8,13-14,22,29H,9-12,15H2,(H,24,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone has a molecular weight of 465.54 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-hydroxy-1-[4-[4-(pyrimidin-4-ylamino)sulfanylphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 59466230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).