N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide

C14H14F3N3O2S — CID 71796138

IUPACN-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(c1ccc2nsnc2c1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)8-20(10-3-5-22-6-4-10)13(21)9-1-2-11-12(7-9)19-23-18-11/h1-2,7,10H,3-6,8H2
InChIKeyDRHGQSNRURABJI-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.87
Rot. Bonds3

About N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide

N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 71796138) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID71796138
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC NameN-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(c1ccc2nsnc2c1)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)8-20(10-3-5-22-6-4-10)13(21)9-1-2-11-12(7-9)19-23-18-11/h1-2,7,10H,3-6,8H2
InChIKeyDRHGQSNRURABJI-UHFFFAOYSA-N
XLogP2.87
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 71796138) is N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide is O=C(c1ccc2nsnc2c1)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is DRHGQSNRURABJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c15-14(16,17)8-20(10-3-5-22-6-4-10)13(21)9-1-2-11-12(7-9)19-23-18-11/h1-2,7,10H,3-6,8H2.
What are the key properties of N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 345.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 71796138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).