3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione

C16H17N5OS — CID 2403182

IUPAC3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione
SMILESS=c1oc2ccccc2n1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17N5OS/c23-16-21(13-4-1-2-5-14(13)22-16)12-19-8-10-20(11-9-19)15-17-6-3-7-18-15/h1-7H,8-12H2
InChIKeyCJDDTVWXBSXICQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.53
Rot. Bonds3

About 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione

3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione (PubChem CID 2403182) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione.

Molecular Properties

Compound Name3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione
PubChem CID2403182
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione
SMILESS=c1oc2ccccc2n1CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17N5OS/c23-16-21(13-4-1-2-5-14(13)22-16)12-19-8-10-20(11-9-19)15-17-6-3-7-18-15/h1-7H,8-12H2
InChIKeyCJDDTVWXBSXICQ-UHFFFAOYSA-N
XLogP2.53
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione?
The IUPAC name of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione (CID 2403182) is 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione.
What is the SMILES notation for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione?
The canonical SMILES for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione is S=c1oc2ccccc2n1CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione?
The InChIKey is CJDDTVWXBSXICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c23-16-21(13-4-1-2-5-14(13)22-16)12-19-8-10-20(11-9-19)15-17-6-3-7-18-15/h1-7H,8-12H2.
What are the key properties of 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione?
3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione has a molecular weight of 327.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-benzoxazole-2-thione is sourced from PubChem (CID 2403182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).