O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate

C23H23FN4O2S2 — CID 15300981

IUPACO-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate
SMILESFc1ccc2c(C3CCN(CCCOC(=S)Nc4ccc5ncsc5c4)CC3)noc2c1
InChIInChI=1S/C23H23FN4O2S2/c24-16-2-4-18-20(12-16)30-27-22(18)15-6-9-28(10-7-15)8-1-11-29-23(31)26-17-3-5-19-21(13-17)32-14-25-19/h2-5,12-15H,1,6-11H2,(H,26,31)
InChIKeyWTBQMNSYFKJCKK-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.56
Rot. Bonds6

About O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate

O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate (PubChem CID 15300981) has the molecular formula C23H23FN4O2S2 and a molecular weight of 470.60 g/mol. Its IUPAC name is O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate.

Molecular Properties

Compound NameO-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate
PubChem CID15300981
Molecular FormulaC23H23FN4O2S2
Molecular Weight470.60 g/mol
Exact Mass470.12
IUPAC NameO-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate
SMILESFc1ccc2c(C3CCN(CCCOC(=S)Nc4ccc5ncsc5c4)CC3)noc2c1
InChIInChI=1S/C23H23FN4O2S2/c24-16-2-4-18-20(12-16)30-27-22(18)15-6-9-28(10-7-15)8-1-11-29-23(31)26-17-3-5-19-21(13-17)32-14-25-19/h2-5,12-15H,1,6-11H2,(H,26,31)
InChIKeyWTBQMNSYFKJCKK-UHFFFAOYSA-N
XLogP5.56
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate?
The IUPAC name of O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate (CID 15300981) is O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate.
What is the SMILES notation for O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate?
The canonical SMILES for O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate is Fc1ccc2c(C3CCN(CCCOC(=S)Nc4ccc5ncsc5c4)CC3)noc2c1.
What is the InChIKey of O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate?
The InChIKey is WTBQMNSYFKJCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S2/c24-16-2-4-18-20(12-16)30-27-22(18)15-6-9-28(10-7-15)8-1-11-29-23(31)26-17-3-5-19-21(13-17)32-14-25-19/h2-5,12-15H,1,6-11H2,(H,26,31).
What are the key properties of O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate?
O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate has a molecular weight of 470.60 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl] N-(1,3-benzothiazol-6-yl)carbamothioate is sourced from PubChem (CID 15300981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).