N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C183H156N34O13S8 — CID 160910794

IUPACN'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)N/C(=N\Cc2cccnc2)c2ccccc2S3)cc1.O=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NCc1ccccn1)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NCc1cccnc1)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NNC(=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C28H23N5O2S.C27H23N5O3S2.C27H21N5O2S.C26H25N5O2S.2C26H21N5OS.C23H22N4O2S/c34-26(15-19-7-2-1-3-8-19)32-33-28(35)21-12-13-25-23(16-21)31-27(22-10-4-5-11-24(22)36-25)30-18-20-9-6-14-29-17-20;28-37(34,35)21-10-7-18(8-11-21)16-31-27(33)20-9-12-25-23(14-20)32-26(22-5-1-2-6-24(22)36-25)30-17-19-4-3-13-29-15-19;33-26(19-8-2-1-3-9-19)31-32-27(34)20-12-13-24-22(15-20)30-25(21-10-4-5-11-23(21)35-24)29-17-18-7-6-14-28-16-18;32-25(31-20-8-3-4-13-28-26(20)33)18-10-11-23-21(14-18)30-24(19-7-1-2-9-22(19)34-23)29-16-17-6-5-12-27-15-17;32-26(30-17-19-6-4-12-28-15-19)20-9-10-24-22(13-20)31-25(21-7-1-2-8-23(21)33-24)29-16-18-5-3-11-27-14-18;32-26(30-17-20-7-3-4-13-28-20)19-10-11-24-22(14-19)31-25(21-8-1-2-9-23(21)33-24)29-16-18-6-5-12-27-15-18;1-29-12-11-25-23(28)17-8-9-21-19(13-17)27-22(18-6-2-3-7-20(18)30-21)26-15-16-5-4-10-24-14-16/h1-14,16-17H,15,18H2,(H,30,31)(H,32,34)(H,33,35);1-15H,16-17H2,(H,30,32)(H,31,33)(H2,28,34,35);1-16H,17H2,(H,29,30)(H,31,33)(H,32,34);1-2,5-7,9-12,14-15,20H,3-4,8,13,16H2,(H,28,33)(H,29,30)(H,31,32);2*1-15H,16-17H2,(H,29,31)(H,30,32);2-10,13-14H,11-12,15H2,1H3,(H,25,28)(H,26,27)
InChIKeySQTBIVMNQDGWCQ-UHFFFAOYSA-N
MW3296.02 g/mol
LogP31.32
Rot. Bonds35

About N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 160910794) has the molecular formula C183H156N34O13S8 and a molecular weight of 3296.02 g/mol. Its IUPAC name is N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID160910794
Molecular FormulaC183H156N34O13S8
Molecular Weight3296.02 g/mol
Exact Mass3293.04
IUPAC NameN'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)N/C(=N\Cc2cccnc2)c2ccccc2S3)cc1.O=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NCc1ccccn1)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NCc1cccnc1)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NNC(=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C28H23N5O2S.C27H23N5O3S2.C27H21N5O2S.C26H25N5O2S.2C26H21N5OS.C23H22N4O2S/c34-26(15-19-7-2-1-3-8-19)32-33-28(35)21-12-13-25-23(16-21)31-27(22-10-4-5-11-24(22)36-25)30-18-20-9-6-14-29-17-20;28-37(34,35)21-10-7-18(8-11-21)16-31-27(33)20-9-12-25-23(14-20)32-26(22-5-1-2-6-24(22)36-25)30-17-19-4-3-13-29-15-19;33-26(19-8-2-1-3-9-19)31-32-27(34)20-12-13-24-22(15-20)30-25(21-10-4-5-11-23(21)35-24)29-17-18-7-6-14-28-16-18;32-25(31-20-8-3-4-13-28-26(20)33)18-10-11-23-21(14-18)30-24(19-7-1-2-9-22(19)34-23)29-16-17-6-5-12-27-15-17;32-26(30-17-19-6-4-12-28-15-19)20-9-10-24-22(13-20)31-25(21-7-1-2-8-23(21)33-24)29-16-18-5-3-11-27-14-18;32-26(30-17-20-7-3-4-13-28-20)19-10-11-24-22(14-19)31-25(21-8-1-2-9-23(21)33-24)29-16-18-6-5-12-27-15-18;1-29-12-11-25-23(28)17-8-9-21-19(13-17)27-22(18-6-2-3-7-20(18)30-21)26-15-16-5-4-10-24-14-16/h1-14,16-17H,15,18H2,(H,30,31)(H,32,34)(H,33,35);1-15H,16-17H2,(H,30,32)(H,31,33)(H2,28,34,35);1-16H,17H2,(H,29,30)(H,31,33)(H,32,34);1-2,5-7,9-12,14-15,20H,3-4,8,13,16H2,(H,28,33)(H,29,30)(H,31,32);2*1-15H,16-17H2,(H,29,31)(H,30,32);2-10,13-14H,11-12,15H2,1H3,(H,25,28)(H,26,27)
InChIKeySQTBIVMNQDGWCQ-UHFFFAOYSA-N
XLogP31.32
TPSA647.13 Ų
H-Bond Donors18
H-Bond Acceptors36
Rotatable Bonds35
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003296.02
LogP ≤ 531.32
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N'-benzoyl-6-(4-chlorophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-chlorophenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 159021963
N'-benzyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 160721810
N-(2-ethoxyethyl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482640
N'-benzoyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;N'-benzyl-6-(4-cyanophenyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(2-ethoxyethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N'-(2-phenylacetyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(4-cyanophenyl)-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-cyanophenyl)-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 160654439
2-benzylidene-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3629217
2-methyl-3-oxo-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-4H-1,4-benzothiazine-6-carboxamide
CID 47076374
6-pyridin-2-yl-N-(2-pyridin-3-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872356
N-[[4-[(2-oxoazepan-3-yl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 75404259
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6023150
ethyl 4-[3-(methoxycarbamoyl)benzo[b][1,4]benzothiazepin-6-yl]benzoate;ethyl 4-[3-[(4-sulfamoylphenyl)methylcarbamoyl]benzo[b][1,4]benzothiazepin-6-yl]benzoate
CID 145482856
N-(2-methoxyethyl)-6-(pyridin-2-ylmethylamino)pyridine-3-carboxamide
CID 109152998
N-methoxy-6-(4-methoxyphenyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-(4-methoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 143817599

Frequently Asked Questions

What is the IUPAC name of N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 160910794) is N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is COCCNC(=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)N/C(=N\Cc2cccnc2)c2ccccc2S3)cc1.O=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NCc1ccccn1)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NCc1cccnc1)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2.O=C(NNC(=O)c1ccc2c(c1)N/C(=N\Cc1cccnc1)c1ccccc1S2)c1ccccc1.
What is the InChIKey of N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is SQTBIVMNQDGWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2S.C27H23N5O3S2.C27H21N5O2S.C26H25N5O2S.2C26H21N5OS.C23H22N4O2S/c34-26(15-19-7-2-1-3-8-19)32-33-28(35)21-12-13-25-23(16-21)31-27(22-10-4-5-11-24(22)36-25)30-18-20-9-6-14-29-17-20;28-37(34,35)21-10-7-18(8-11-21)16-31-27(33)20-9-12-25-23(14-20)32-26(22-5-1-2-6-24(22)36-25)30-17-19-4-3-13-29-15-19;33-26(19-8-2-1-3-9-19)31-32-27(34)20-12-13-24-22(15-20)30-25(21-10-4-5-11-23(21)35-24)29-17-18-7-6-14-28-16-18;32-25(31-20-8-3-4-13-28-26(20)33)18-10-11-23-21(14-18)30-24(19-7-1-2-9-22(19)34-23)29-16-17-6-5-12-27-15-17;32-26(30-17-19-6-4-12-28-15-19)20-9-10-24-22(13-20)31-25(21-7-1-2-8-23(21)33-24)29-16-18-5-3-11-27-14-18;32-26(30-17-20-7-3-4-13-28-20)19-10-11-24-22(14-19)31-25(21-8-1-2-9-23(21)33-24)29-16-18-6-5-12-27-15-18;1-29-12-11-25-23(28)17-8-9-21-19(13-17)27-22(18-6-2-3-7-20(18)30-21)26-15-16-5-4-10-24-14-16/h1-14,16-17H,15,18H2,(H,30,31)(H,32,34)(H,33,35);1-15H,16-17H2,(H,30,32)(H,31,33)(H2,28,34,35);1-16H,17H2,(H,29,30)(H,31,33)(H,32,34);1-2,5-7,9-12,14-15,20H,3-4,8,13,16H2,(H,28,33)(H,29,30)(H,31,32);2*1-15H,16-17H2,(H,29,31)(H,30,32);2-10,13-14H,11-12,15H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 3296.02 g/mol, XLogP of 31.32, 35 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;N-(2-methoxyethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(2-oxoazepan-3-yl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N'-(2-phenylacetyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carbohydrazide;6-(pyridin-3-ylmethylimino)-N-[(4-sulfamoylphenyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-2-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-(pyridin-3-ylmethyl)-6-(pyridin-3-ylmethylimino)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 160910794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).