6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

C25H21F2N3OS — CID 42641023

IUPAC6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(F)c(F)c1)c1ccccc1S2
InChIInChI=1S/C25H21F2N3OS/c26-19-10-8-16(14-20(19)27)24-18-6-2-3-7-22(18)32-23-11-9-17(15-21(23)28-24)25(31)29-30-12-4-1-5-13-30/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,29,31)
InChIKeyHJEXREXDDRSZON-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.73
Rot. Bonds3

About 6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 42641023) has the molecular formula C25H21F2N3OS and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID42641023
Molecular FormulaC25H21F2N3OS
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(F)c(F)c1)c1ccccc1S2
InChIInChI=1S/C25H21F2N3OS/c26-19-10-8-16(14-20(19)27)24-18-6-2-3-7-22(18)32-23-11-9-17(15-21(23)28-24)25(31)29-30-12-4-1-5-13-30/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,29,31)
InChIKeyHJEXREXDDRSZON-UHFFFAOYSA-N
XLogP5.73
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 42641023) is 6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(F)c(F)c1)c1ccccc1S2.
What is the InChIKey of 6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HJEXREXDDRSZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3OS/c26-19-10-8-16(14-20(19)27)24-18-6-2-3-7-22(18)32-23-11-9-17(15-21(23)28-24)25(31)29-30-12-4-1-5-13-30/h2-3,6-11,14-15H,1,4-5,12-13H2,(H,29,31).
What are the key properties of 6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 42641023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).