N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

C145H129Cl2FN16O7S8 — CID 158022094

IUPACN-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.CC(C)CNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.COCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)s1)c1ccccc1S2.Cc1ccsc1C1=Nc2cc(C(=O)NCCC(C)C)ccc2Sc2ccccc21.O=C(NCCc1ccccn1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NN1CCCCCC1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H20ClN3OS.C26H24FN3OS.C24H23N3OS.C24H24N2OS2.C23H21N3OS.C21H17ClN2O2S2/c28-20-11-8-18(9-12-20)26-22-6-1-2-7-24(22)33-25-13-10-19(17-23(25)31-26)27(32)30-16-14-21-5-3-4-15-29-21;27-20-12-9-18(10-13-20)25-21-7-3-4-8-23(21)32-24-14-11-19(17-22(24)28-25)26(31)29-30-15-5-1-2-6-16-30;1-16(2)12-14-26-24(28)17-10-11-22-20(15-17)27-23(19-8-5-6-13-25-19)18-7-3-4-9-21(18)29-22;1-15(2)10-12-25-24(27)17-8-9-21-19(14-17)26-22(23-16(3)11-13-28-23)18-6-4-5-7-20(18)29-21;1-15(2)14-25-23(27)16-10-11-21-19(13-16)26-22(18-8-5-6-12-24-18)17-7-3-4-9-20(17)28-21;1-26-11-10-23-21(25)13-6-7-17-15(12-13)24-20(18-8-9-19(22)28-18)14-4-2-3-5-16(14)27-17/h1-13,15,17H,14,16H2,(H,30,32);3-4,7-14,17H,1-2,5-6,15-16H2,(H,29,31);3-11,13,15-16H,12,14H2,1-2H3,(H,26,28);4-9,11,13-15H,10,12H2,1-3H3,(H,25,27);3-13,15H,14H2,1-2H3,(H,25,27);2-9,12H,10-11H2,1H3,(H,23,25)
InChIKeyFGEHXKPAMOLFQX-UHFFFAOYSA-N
MW2554.17 g/mol
LogP34.79
Rot. Bonds27

About N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide

N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 158022094) has the molecular formula C145H129Cl2FN16O7S8 and a molecular weight of 2554.17 g/mol. Its IUPAC name is N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID158022094
Molecular FormulaC145H129Cl2FN16O7S8
Molecular Weight2554.17 g/mol
Exact Mass2550.74
IUPAC NameN-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.CC(C)CNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.COCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)s1)c1ccccc1S2.Cc1ccsc1C1=Nc2cc(C(=O)NCCC(C)C)ccc2Sc2ccccc21.O=C(NCCc1ccccn1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NN1CCCCCC1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H20ClN3OS.C26H24FN3OS.C24H23N3OS.C24H24N2OS2.C23H21N3OS.C21H17ClN2O2S2/c28-20-11-8-18(9-12-20)26-22-6-1-2-7-24(22)33-25-13-10-19(17-23(25)31-26)27(32)30-16-14-21-5-3-4-15-29-21;27-20-12-9-18(10-13-20)25-21-7-3-4-8-23(21)32-24-14-11-19(17-22(24)28-25)26(31)29-30-15-5-1-2-6-16-30;1-16(2)12-14-26-24(28)17-10-11-22-20(15-17)27-23(19-8-5-6-13-25-19)18-7-3-4-9-21(18)29-22;1-15(2)10-12-25-24(27)17-8-9-21-19(14-17)26-22(23-16(3)11-13-28-23)18-6-4-5-7-20(18)29-21;1-15(2)14-25-23(27)16-10-11-21-19(13-16)26-22(18-8-5-6-12-24-18)17-7-3-4-9-20(17)28-21;1-26-11-10-23-21(25)13-6-7-17-15(12-13)24-20(18-8-9-19(22)28-18)14-4-2-3-5-16(14)27-17/h1-13,15,17H,14,16H2,(H,30,32);3-4,7-14,17H,1-2,5-6,15-16H2,(H,29,31);3-11,13,15-16H,12,14H2,1-2H3,(H,26,28);4-9,11,13-15H,10,12H2,1-3H3,(H,25,27);3-13,15H,14H2,1-2H3,(H,25,27);2-9,12H,10-11H2,1H3,(H,23,25)
InChIKeyFGEHXKPAMOLFQX-UHFFFAOYSA-N
XLogP34.79
TPSA299.90 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002554.17
LogP ≤ 534.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 158022094) is N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)CCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.CC(C)CNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.COCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)s1)c1ccccc1S2.Cc1ccsc1C1=Nc2cc(C(=O)NCCC(C)C)ccc2Sc2ccccc21.O=C(NCCc1ccccn1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NN1CCCCCC1)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.
What is the InChIKey of N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FGEHXKPAMOLFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3OS.C26H24FN3OS.C24H23N3OS.C24H24N2OS2.C23H21N3OS.C21H17ClN2O2S2/c28-20-11-8-18(9-12-20)26-22-6-1-2-7-24(22)33-25-13-10-19(17-23(25)31-26)27(32)30-16-14-21-5-3-4-15-29-21;27-20-12-9-18(10-13-20)25-21-7-3-4-8-23(21)32-24-14-11-19(17-22(24)28-25)26(31)29-30-15-5-1-2-6-16-30;1-16(2)12-14-26-24(28)17-10-11-22-20(15-17)27-23(19-8-5-6-13-25-19)18-7-3-4-9-21(18)29-22;1-15(2)10-12-25-24(27)17-8-9-21-19(14-17)26-22(23-16(3)11-13-28-23)18-6-4-5-7-20(18)29-21;1-15(2)14-25-23(27)16-10-11-21-19(13-16)26-22(18-8-5-6-12-24-18)17-7-3-4-9-20(17)28-21;1-26-11-10-23-21(25)13-6-7-17-15(12-13)24-20(18-8-9-19(22)28-18)14-4-2-3-5-16(14)27-17/h1-13,15,17H,14,16H2,(H,30,32);3-4,7-14,17H,1-2,5-6,15-16H2,(H,29,31);3-11,13,15-16H,12,14H2,1-2H3,(H,26,28);4-9,11,13-15H,10,12H2,1-3H3,(H,25,27);3-13,15H,14H2,1-2H3,(H,25,27);2-9,12H,10-11H2,1H3,(H,23,25).
What are the key properties of N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 2554.17 g/mol, XLogP of 34.79, 27 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-(2-pyridin-2-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(5-chlorothiophen-2-yl)-N-(2-methoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-(3-methylthiophen-2-yl)benzo[b][1,4]benzothiazepine-3-carboxamide;N-(3-methylbutyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-methylpropyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 158022094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).