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

C18H21N5OS — CID 24949389

IUPAC2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole
SMILESc1cnc(N2CCN(CCCSc3nc4ccccc4o3)CC2)nc1
InChIInChI=1S/C18H21N5OS/c1-2-6-16-15(5-1)21-18(24-16)25-14-4-9-22-10-12-23(13-11-22)17-19-7-3-8-20-17/h1-3,5-8H,4,9-14H2
InChIKeyWLFKWCNGQZKHGG-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.92
Rot. Bonds6

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

2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole (PubChem CID 24949389) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole
PubChem CID24949389
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole
SMILESc1cnc(N2CCN(CCCSc3nc4ccccc4o3)CC2)nc1
InChIInChI=1S/C18H21N5OS/c1-2-6-16-15(5-1)21-18(24-16)25-14-4-9-22-10-12-23(13-11-22)17-19-7-3-8-20-17/h1-3,5-8H,4,9-14H2
InChIKeyWLFKWCNGQZKHGG-UHFFFAOYSA-N
XLogP2.92
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole (CID 24949389) is 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole is c1cnc(N2CCN(CCCSc3nc4ccccc4o3)CC2)nc1.
What is the InChIKey of 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole?
The InChIKey is WLFKWCNGQZKHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-2-6-16-15(5-1)21-18(24-16)25-14-4-9-22-10-12-23(13-11-22)17-19-7-3-8-20-17/h1-3,5-8H,4,9-14H2.
What are the key properties of 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole?
2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole has a molecular weight of 355.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 24949389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).