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

C95H78FN13O7S4 — CID 160721810

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;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
SMILESCCOCCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.CONC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NNCc1ccccc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIInChI=1S/C26H20N4OS.C25H22N4O2S.C23H21N3O2S.C21H15FN2O2S/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;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;1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/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);3-12,15H,2,13-14H2,1H3,(H,25,27);2-12H,1H3,(H,24,25)
InChIKeyRTEWLMVOIJUSBF-UHFFFAOYSA-N
MW1661.02 g/mol
LogP18.50
Rot. Bonds17

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;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

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 (PubChem CID 160721810) has the molecular formula C95H78FN13O7S4 and a molecular weight of 1661.02 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;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.

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;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
PubChem CID160721810
Molecular FormulaC95H78FN13O7S4
Molecular Weight1661.02 g/mol
Exact Mass1659.50
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;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
SMILESCCOCCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.CONC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.O=C(NC1CCCCNC1=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.O=C(NNCc1ccccc1)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIInChI=1S/C26H20N4OS.C25H22N4O2S.C23H21N3O2S.C21H15FN2O2S/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;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;1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/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);3-12,15H,2,13-14H2,1H3,(H,25,27);2-12H,1H3,(H,24,25)
InChIKeyRTEWLMVOIJUSBF-UHFFFAOYSA-N
XLogP18.50
TPSA264.10 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001661.02
LogP ≤ 518.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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;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 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;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?
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;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) 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;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.
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;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?
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;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 is CCOCCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2.CONC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.O=C(NC1CCCCNC1=O)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;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?
The InChIKey is RTEWLMVOIJUSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4OS.C25H22N4O2S.C23H21N3O2S.C21H15FN2O2S/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;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;1-26-24-21(25)14-8-11-19-17(12-14)23-20(13-6-9-15(22)10-7-13)16-4-2-3-5-18(16)27-19/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);3-12,15H,2,13-14H2,1H3,(H,25,27);2-12H,1H3,(H,24,25).
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;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?
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 has a molecular weight of 1661.02 g/mol, XLogP of 18.50, 17 rotatable bonds, 6 hydrogen bond donors, and 19 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;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 is sourced from PubChem (CID 160721810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).