7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide

C11H11F3N2OS — CID 22620724

IUPAC7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide
SMILESNC(=O)C1CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H11F3N2OS/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-16-8)10(15)17/h1-3,9,16H,4-5H2,(H2,15,17)
InChIKeyZUOPQGBDLNKQDO-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.22
Rot. Bonds1

About 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide

7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide (PubChem CID 22620724) has the molecular formula C11H11F3N2OS and a molecular weight of 276.28 g/mol. Its IUPAC name is 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide
PubChem CID22620724
Molecular FormulaC11H11F3N2OS
Molecular Weight276.28 g/mol
Exact Mass276.05
IUPAC Name7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide
SMILESNC(=O)C1CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H11F3N2OS/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-16-8)10(15)17/h1-3,9,16H,4-5H2,(H2,15,17)
InChIKeyZUOPQGBDLNKQDO-UHFFFAOYSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide?
The IUPAC name of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide (CID 22620724) is 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide.
What is the SMILES notation for 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide?
The canonical SMILES for 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide is NC(=O)C1CNc2ccc(C(F)(F)F)cc2CS1.
What is the InChIKey of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide?
The InChIKey is ZUOPQGBDLNKQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2OS/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-16-8)10(15)17/h1-3,9,16H,4-5H2,(H2,15,17).
What are the key properties of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide?
7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide has a molecular weight of 276.28 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxamide is sourced from PubChem (CID 22620724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).