6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C24H21N3O5S2 — CID 139415137

IUPAC6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C1CCC(c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)CC1
InChIInChI=1S/C24H21N3O5S2/c28-16-8-5-14(6-9-16)24-26-13-17(33-24)12-25-22(29)15-7-10-21-19(11-15)27-23(30)18-3-1-2-4-20(18)34(21,31)32/h1-4,7,10-11,13-14H,5-6,8-9,12H2,(H,25,29)(H,27,30)
InChIKeyWBKIAEQILPYLDW-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.70
Rot. Bonds4

About 6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 139415137) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID139415137
Molecular FormulaC24H21N3O5S2
Molecular Weight495.58 g/mol
Exact Mass495.09
IUPAC Name6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C1CCC(c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)CC1
InChIInChI=1S/C24H21N3O5S2/c28-16-8-5-14(6-9-16)24-26-13-17(33-24)12-25-22(29)15-7-10-21-19(11-15)27-23(30)18-3-1-2-4-20(18)34(21,31)32/h1-4,7,10-11,13-14H,5-6,8-9,12H2,(H,25,29)(H,27,30)
InChIKeyWBKIAEQILPYLDW-UHFFFAOYSA-N
XLogP3.70
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

N-[[2-[1-[2-(methylamino)acetyl]piperidin-4-yl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 142306354
[1-oxo-1-[4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]piperidin-1-yl]propan-2-yl] carbamate
CID 139415147
N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719619
N-[[2-(4-aminophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719448
6,11,11-trioxo-N-[[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719636
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-(5-amino-2-pyridinyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719440
N-[[2-[4-[2-(chloroamino)ethylcarbamoyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719590
N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394273
tert-butyl N-[[2-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 126719607
N-[[2-[4-[4-[cyclopropyl(methyl)amino]butyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140907484
6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719439

Frequently Asked Questions

What is the IUPAC name of 6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 139415137) is 6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C1CCC(c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)s2)CC1.
What is the InChIKey of 6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is WBKIAEQILPYLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c28-16-8-5-14(6-9-16)24-26-13-17(33-24)12-25-22(29)15-7-10-21-19(11-15)27-23(30)18-3-1-2-4-20(18)34(21,31)32/h1-4,7,10-11,13-14H,5-6,8-9,12H2,(H,25,29)(H,27,30).
What are the key properties of 6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,11-trioxo-N-[[2-(4-oxocyclohexyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 139415137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).