N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane

C27H22N4O2S2 — CID 145277615

IUPACN-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
SMILESCC.N#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)s2)cc1
InChIInChI=1S/C25H16N4O2S2.C2H6/c26-12-15-5-7-16(8-6-15)25-28-14-18(32-25)13-27-23(30)17-9-10-22-20(11-17)29-24(31)19-3-1-2-4-21(19)33-22;1-2/h1-11,14H,13H2,(H,27,30)(H,29,31);1-2H3
InChIKeyRRAKREAPZKSWCU-UHFFFAOYSA-N
MW498.63 g/mol
LogP6.35
Rot. Bonds4

About N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane

N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane (PubChem CID 145277615) has the molecular formula C27H22N4O2S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
PubChem CID145277615
Molecular FormulaC27H22N4O2S2
Molecular Weight498.63 g/mol
Exact Mass498.12
IUPAC NameN-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
SMILESCC.N#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)s2)cc1
InChIInChI=1S/C25H16N4O2S2.C2H6/c26-12-15-5-7-16(8-6-15)25-28-14-18(32-25)13-27-23(30)17-9-10-22-20(11-17)29-24(31)19-3-1-2-4-21(19)33-22;1-2/h1-11,14H,13H2,(H,27,30)(H,29,31);1-2H3
InChIKeyRRAKREAPZKSWCU-UHFFFAOYSA-N
XLogP6.35
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719923
N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719294
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
CID 126719199
N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277473
N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719349
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
N-[[2-[4-[3-(ethylamino)-2-methylpropoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277635
6-oxo-N-[[2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277630
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-10-fluoro-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394244
methyl (2S)-1-[3-[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenoxy]propyl]pyrrolidine-2-carboxylate
CID 163739211
methyl 2-[[5-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]sulfanyl]acetate
CID 126719731
N-[[2-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394132

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The IUPAC name of N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane (CID 145277615) is N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane.
What is the SMILES notation for N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The canonical SMILES for N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane is CC.N#Cc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4)s2)cc1.
What is the InChIKey of N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
The InChIKey is RRAKREAPZKSWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2S2.C2H6/c26-12-15-5-7-16(8-6-15)25-28-14-18(32-25)13-27-23(30)17-9-10-22-20(11-17)29-24(31)19-3-1-2-4-21(19)33-22;1-2/h1-11,14H,13H2,(H,27,30)(H,29,31);1-2H3.
What are the key properties of N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane?
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane has a molecular weight of 498.63 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane is sourced from PubChem (CID 145277615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).