6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine

C22H17F4N3OS — CID 145482730

IUPAC6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine
SMILESNC(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.NCC(F)(F)F
InChIInChI=1S/C20H13FN2OS.C2H4F3N/c21-14-5-3-4-12(10-14)19-15-6-1-2-7-17(15)25-18-9-8-13(20(22)24)11-16(18)23-19;3-2(4,5)1-6/h1-11H,(H2,22,24);1,6H2
InChIKeyBGRSRLCVLIQVDS-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.07
Rot. Bonds2

About 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine

6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine (PubChem CID 145482730) has the molecular formula C22H17F4N3OS and a molecular weight of 447.46 g/mol. Its IUPAC name is 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine
PubChem CID145482730
Molecular FormulaC22H17F4N3OS
Molecular Weight447.46 g/mol
Exact Mass447.10
IUPAC Name6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine
SMILESNC(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.NCC(F)(F)F
InChIInChI=1S/C20H13FN2OS.C2H4F3N/c21-14-5-3-4-12(10-14)19-15-6-1-2-7-17(15)25-18-9-8-13(20(22)24)11-16(18)23-19;3-2(4,5)1-6/h1-11H,(H2,22,24);1,6H2
InChIKeyBGRSRLCVLIQVDS-UHFFFAOYSA-N
XLogP5.07
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine?
The IUPAC name of 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine (CID 145482730) is 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine.
What is the SMILES notation for 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine?
The canonical SMILES for 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine is NC(=O)c1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.NCC(F)(F)F.
What is the InChIKey of 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine?
The InChIKey is BGRSRLCVLIQVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2OS.C2H4F3N/c21-14-5-3-4-12(10-14)19-15-6-1-2-7-17(15)25-18-9-8-13(20(22)24)11-16(18)23-19;3-2(4,5)1-6/h1-11H,(H2,22,24);1,6H2.
What are the key properties of 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine?
6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine has a molecular weight of 447.46 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;2,2,2-trifluoroethanamine is sourced from PubChem (CID 145482730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).