6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C17H13F3N2O5S — CID 2918894

IUPAC6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc3c(c2)OCO3)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C17H13F3N2O5S/c18-17(19,20)16(25)12(14(23)11-2-1-5-28-11)13(21-15(24)22-16)8-3-4-9-10(6-8)27-7-26-9/h1-6,12-13,25H,7H2,(H2,21,22,24)
InChIKeyBLUSYAKAHOJHAT-UHFFFAOYSA-N
MW414.36 g/mol
LogP2.58
Rot. Bonds3

About 6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one

6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 2918894) has the molecular formula C17H13F3N2O5S and a molecular weight of 414.36 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID2918894
Molecular FormulaC17H13F3N2O5S
Molecular Weight414.36 g/mol
Exact Mass414.05
IUPAC Name6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESO=C1NC(c2ccc3c(c2)OCO3)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIInChI=1S/C17H13F3N2O5S/c18-17(19,20)16(25)12(14(23)11-2-1-5-28-11)13(21-15(24)22-16)8-3-4-9-10(6-8)27-7-26-9/h1-6,12-13,25H,7H2,(H2,21,22,24)
InChIKeyBLUSYAKAHOJHAT-UHFFFAOYSA-N
XLogP2.58
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 2918894) is 6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is O=C1NC(c2ccc3c(c2)OCO3)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is BLUSYAKAHOJHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5S/c18-17(19,20)16(25)12(14(23)11-2-1-5-28-11)13(21-15(24)22-16)8-3-4-9-10(6-8)27-7-26-9/h1-6,12-13,25H,7H2,(H2,21,22,24).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 414.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-4-hydroxy-5-(thiophene-2-carbonyl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 2918894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).