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

C50H42ClF3N6O2S2 — CID 162161288

IUPAC6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(F)c(Cl)c1)c1ccccc1S2.O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(F)c(F)c1)c1ccccc1S2
InChIInChI=1S/C25H21ClFN3OS.C25H21F2N3OS/c26-19-14-16(8-10-20(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;26-19-10-8-16(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*2-3,6-11,14-15H,1,4-5,12-13H2,(H,29,31)
InChIKeyZMNCGCRXXUNVAM-UHFFFAOYSA-N
MW915.51 g/mol
LogP11.97
Rot. Bonds6

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

6-(3-chloro-4-fluorophenyl)-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 162161288) has the molecular formula C50H42ClF3N6O2S2 and a molecular weight of 915.51 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-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 CID162161288
Molecular FormulaC50H42ClF3N6O2S2
Molecular Weight915.51 g/mol
Exact Mass914.25
IUPAC Name6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(F)c(Cl)c1)c1ccccc1S2.O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(F)c(F)c1)c1ccccc1S2
InChIInChI=1S/C25H21ClFN3OS.C25H21F2N3OS/c26-19-14-16(8-10-20(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;26-19-10-8-16(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*2-3,6-11,14-15H,1,4-5,12-13H2,(H,29,31)
InChIKeyZMNCGCRXXUNVAM-UHFFFAOYSA-N
XLogP11.97
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.51
LogP ≤ 511.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 162161288) is 6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;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(Cl)c1)c1ccccc1S2.O=C(NN1CCCCC1)c1ccc2c(c1)N=C(c1ccc(F)c(F)c1)c1ccccc1S2.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ZMNCGCRXXUNVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3OS.C25H21F2N3OS/c26-19-14-16(8-10-20(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;26-19-10-8-16(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*2-3,6-11,14-15H,1,4-5,12-13H2,(H,29,31).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
6-(3-chloro-4-fluorophenyl)-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 915.51 g/mol, XLogP of 11.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(3,4-difluorophenyl)-N-piperidin-1-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 162161288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).