5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole

C18H18N4OS2 — CID 12781938

IUPAC5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole
SMILESCN1CCN(Cc2ccc(-c3nc4cc(N=C=S)ccc4o3)s2)CC1
InChIInChI=1S/C18H18N4OS2/c1-21-6-8-22(9-7-21)11-14-3-5-17(25-14)18-20-15-10-13(19-12-24)2-4-16(15)23-18/h2-5,10H,6-9,11H2,1H3
InChIKeyBNOQRLKWCZHJOW-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.04
Rot. Bonds4

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

5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole (PubChem CID 12781938) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole
PubChem CID12781938
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole
SMILESCN1CCN(Cc2ccc(-c3nc4cc(N=C=S)ccc4o3)s2)CC1
InChIInChI=1S/C18H18N4OS2/c1-21-6-8-22(9-7-21)11-14-3-5-17(25-14)18-20-15-10-13(19-12-24)2-4-16(15)23-18/h2-5,10H,6-9,11H2,1H3
InChIKeyBNOQRLKWCZHJOW-UHFFFAOYSA-N
XLogP4.04
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.04
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-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole?
The IUPAC name of 5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole (CID 12781938) is 5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole is CN1CCN(Cc2ccc(-c3nc4cc(N=C=S)ccc4o3)s2)CC1.
What is the InChIKey of 5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole?
The InChIKey is BNOQRLKWCZHJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-21-6-8-22(9-7-21)11-14-3-5-17(25-14)18-20-15-10-13(19-12-24)2-4-16(15)23-18/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole?
5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole has a molecular weight of 370.50 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanato-2-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 12781938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).