N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide

C26H19N5O2S — CID 126719199

IUPACN-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCN1c2ccc(C(=O)NCc3cnc(-c4ccc(C#N)cc4)s3)cc2NC(=O)c2ccccc21
InChIInChI=1S/C26H19N5O2S/c1-31-22-5-3-2-4-20(22)25(33)30-21-12-18(10-11-23(21)31)24(32)28-14-19-15-29-26(34-19)17-8-6-16(13-27)7-9-17/h2-12,15H,14H2,1H3,(H,28,32)(H,30,33)
InChIKeyHJIWQQFXJVJHKH-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.95
Rot. Bonds4

About N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide

N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 126719199) has the molecular formula C26H19N5O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID126719199
Molecular FormulaC26H19N5O2S
Molecular Weight465.54 g/mol
Exact Mass465.13
IUPAC NameN-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCN1c2ccc(C(=O)NCc3cnc(-c4ccc(C#N)cc4)s3)cc2NC(=O)c2ccccc21
InChIInChI=1S/C26H19N5O2S/c1-31-22-5-3-2-4-20(22)25(33)30-21-12-18(10-11-23(21)31)24(32)28-14-19-15-29-26(34-19)17-8-6-16(13-27)7-9-17/h2-12,15H,14H2,1H3,(H,28,32)(H,30,33)
InChIKeyHJIWQQFXJVJHKH-UHFFFAOYSA-N
XLogP4.95
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145277615
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
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-(2-chloro-4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394132
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-aminophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719448
11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
CID 118373599
N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394178
N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 140907516
(11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277719
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-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 137170118

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide (CID 126719199) is N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide is CN1c2ccc(C(=O)NCc3cnc(-c4ccc(C#N)cc4)s3)cc2NC(=O)c2ccccc21.
What is the InChIKey of N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is HJIWQQFXJVJHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S/c1-31-22-5-3-2-4-20(22)25(33)30-21-12-18(10-11-23(21)31)24(32)28-14-19-15-29-26(34-19)17-8-6-16(13-27)7-9-17/h2-12,15H,14H2,1H3,(H,28,32)(H,30,33).
What are the key properties of N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 4.95, 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]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 126719199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).