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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C124H99N19O7S5 — CID 158176674

IUPACN'-benzyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;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;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCOCCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccccn1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccncc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NNCc1ccccc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIInChI=1S/C26H20N4OS.C25H22N4O2S.2C25H18N4OS.C23H21N3O2S/c31-26(30-28-17-18-8-2-1-3-9-18)19-13-14-24-22(16-19)29-25(21-11-6-7-15-27-21)20-10-4-5-12-23(20)32-24;30-24(29-19-9-4-6-14-27-25(19)31)16-11-12-22-20(15-16)28-23(18-8-3-5-13-26-18)17-7-1-2-10-21(17)32-22;30-25(28-16-18-7-3-5-13-26-18)17-11-12-23-21(15-17)29-24(20-9-4-6-14-27-20)19-8-1-2-10-22(19)31-23;30-25(28-16-17-10-13-26-14-11-17)18-8-9-23-21(15-18)29-24(20-6-3-4-12-27-20)19-5-1-2-7-22(19)31-23;1-2-28-14-13-25-23(27)16-10-11-21-19(15-16)26-22(18-8-5-6-12-24-18)17-7-3-4-9-20(17)29-21/h1-16,28H,17H2,(H,30,31);1-3,5,7-8,10-13,15,19H,4,6,9,14H2,(H,27,31)(H,29,30);2*1-15H,16H2,(H,28,30);3-12,15H,2,13-14H2,1H3,(H,25,27)
InChIKeyFYBUXYRLPVOTSG-UHFFFAOYSA-N
MW2127.62 g/mol
LogP23.83
Rot. Bonds22

About 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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 158176674) has the molecular formula C124H99N19O7S5 and a molecular weight of 2127.62 g/mol. Its IUPAC name is 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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN'-benzyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;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;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID158176674
Molecular FormulaC124H99N19O7S5
Molecular Weight2127.62 g/mol
Exact Mass2125.66
IUPAC NameN'-benzyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carbohydrazide;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;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCOCCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccccn1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccncc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NNCc1ccccc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIInChI=1S/C26H20N4OS.C25H22N4O2S.2C25H18N4OS.C23H21N3O2S/c31-26(30-28-17-18-8-2-1-3-9-18)19-13-14-24-22(16-19)29-25(21-11-6-7-15-27-21)20-10-4-5-12-23(20)32-24;30-24(29-19-9-4-6-14-27-25(19)31)16-11-12-22-20(15-16)28-23(18-8-3-5-13-26-18)17-7-1-2-10-21(17)32-22;30-25(28-16-18-7-3-5-13-26-18)17-11-12-23-21(15-17)29-24(20-9-4-6-14-27-20)19-8-1-2-10-22(19)31-23;30-25(28-16-17-10-13-26-14-11-17)18-8-9-23-21(15-18)29-24(20-6-3-4-12-27-20)19-5-1-2-7-22(19)31-23;1-2-28-14-13-25-23(27)16-10-11-21-19(15-16)26-22(18-8-5-6-12-24-18)17-7-3-4-9-20(17)29-21/h1-16,28H,17H2,(H,30,31);1-3,5,7-8,10-13,15,19H,4,6,9,14H2,(H,27,31)(H,29,30);2*1-15H,16H2,(H,28,30);3-12,15H,2,13-14H2,1H3,(H,25,27)
InChIKeyFYBUXYRLPVOTSG-UHFFFAOYSA-N
XLogP23.83
TPSA347.89 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002127.62
LogP ≤ 523.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 158176674) is 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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is CCOCCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccccn1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NCc1ccncc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NNCc1ccccc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.
What is the InChIKey of 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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FYBUXYRLPVOTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4OS.C25H22N4O2S.2C25H18N4OS.C23H21N3O2S/c31-26(30-28-17-18-8-2-1-3-9-18)19-13-14-24-22(16-19)29-25(21-11-6-7-15-27-21)20-10-4-5-12-23(20)32-24;30-24(29-19-9-4-6-14-27-25(19)31)16-11-12-22-20(15-16)28-23(18-8-3-5-13-26-18)17-7-1-2-10-21(17)32-22;30-25(28-16-18-7-3-5-13-26-18)17-11-12-23-21(15-17)29-24(20-9-4-6-14-27-20)19-8-1-2-10-22(19)31-23;30-25(28-16-17-10-13-26-14-11-17)18-8-9-23-21(15-18)29-24(20-6-3-4-12-27-20)19-5-1-2-7-22(19)31-23;1-2-28-14-13-25-23(27)16-10-11-21-19(15-16)26-22(18-8-5-6-12-24-18)17-7-3-4-9-20(17)29-21/h1-16,28H,17H2,(H,30,31);1-3,5,7-8,10-13,15,19H,4,6,9,14H2,(H,27,31)(H,29,30);2*1-15H,16H2,(H,28,30);3-12,15H,2,13-14H2,1H3,(H,25,27).
What are the key properties of 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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 2127.62 g/mol, XLogP of 23.83, 22 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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;N-(2-oxoazepan-3-yl)-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide;6-pyridin-2-yl-N-(pyridin-4-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 158176674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).