5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole

C18H17N5OS — CID 12781898

IUPAC5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole
SMILESCN1CCN(c2ccc(-c3nc4cc(N=C=S)ccc4o3)cn2)CC1
InChIInChI=1S/C18H17N5OS/c1-22-6-8-23(9-7-22)17-5-2-13(11-19-17)18-21-15-10-14(20-12-25)3-4-16(15)24-18/h2-5,10-11H,6-9H2,1H3
InChIKeyAAAWNSOGRLIUHX-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.38
Rot. Bonds3

About 5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole

5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole (PubChem CID 12781898) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole
PubChem CID12781898
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole
SMILESCN1CCN(c2ccc(-c3nc4cc(N=C=S)ccc4o3)cn2)CC1
InChIInChI=1S/C18H17N5OS/c1-22-6-8-23(9-7-22)17-5-2-13(11-19-17)18-21-15-10-14(20-12-25)3-4-16(15)24-18/h2-5,10-11H,6-9H2,1H3
InChIKeyAAAWNSOGRLIUHX-UHFFFAOYSA-N
XLogP3.38
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole (CID 12781898) is 5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole is CN1CCN(c2ccc(-c3nc4cc(N=C=S)ccc4o3)cn2)CC1.
What is the InChIKey of 5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole?
The InChIKey is AAAWNSOGRLIUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-22-6-8-23(9-7-22)17-5-2-13(11-19-17)18-21-15-10-14(20-12-25)3-4-16(15)24-18/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole?
5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole has a molecular weight of 351.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 12781898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).