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

C19H22N4OS — CID 24949388

IUPAC2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole
SMILESc1ccc(N2CCN(CCCSc3nc4ccccc4o3)CC2)nc1
InChIInChI=1S/C19H22N4OS/c1-2-7-17-16(6-1)21-19(24-17)25-15-5-10-22-11-13-23(14-12-22)18-8-3-4-9-20-18/h1-4,6-9H,5,10-15H2
InChIKeyAHNRDNGNUMIWLX-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.53
Rot. Bonds6

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

2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole (PubChem CID 24949388) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole
PubChem CID24949388
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole
SMILESc1ccc(N2CCN(CCCSc3nc4ccccc4o3)CC2)nc1
InChIInChI=1S/C19H22N4OS/c1-2-7-17-16(6-1)21-19(24-17)25-15-5-10-22-11-13-23(14-12-22)18-8-3-4-9-20-18/h1-4,6-9H,5,10-15H2
InChIKeyAHNRDNGNUMIWLX-UHFFFAOYSA-N
XLogP3.53
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole (CID 24949388) is 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole is c1ccc(N2CCN(CCCSc3nc4ccccc4o3)CC2)nc1.
What is the InChIKey of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole?
The InChIKey is AHNRDNGNUMIWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-2-7-17-16(6-1)21-19(24-17)25-15-5-10-22-11-13-23(14-12-22)18-8-3-4-9-20-18/h1-4,6-9H,5,10-15H2.
What are the key properties of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole?
2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole has a molecular weight of 354.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 24949388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).