3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide

C22H24N2O2S — CID 118373527

IUPAC3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide
SMILESO=C(CCC1CCCCC1)Nc1ccc2c(c1)C(=O)Nc1ccccc1S2
InChIInChI=1S/C22H24N2O2S/c25-21(13-10-15-6-2-1-3-7-15)23-16-11-12-19-17(14-16)22(26)24-18-8-4-5-9-20(18)27-19/h4-5,8-9,11-12,14-15H,1-3,6-7,10,13H2,(H,23,25)(H,24,26)
InChIKeySJPDUOHMKDFBOX-UHFFFAOYSA-N
MW380.51 g/mol
LogP5.70
Rot. Bonds4

About 3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide

3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide (PubChem CID 118373527) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide
PubChem CID118373527
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide
SMILESO=C(CCC1CCCCC1)Nc1ccc2c(c1)C(=O)Nc1ccccc1S2
InChIInChI=1S/C22H24N2O2S/c25-21(13-10-15-6-2-1-3-7-15)23-16-11-12-19-17(14-16)22(26)24-18-8-4-5-9-20(18)27-19/h4-5,8-9,11-12,14-15H,1-3,6-7,10,13H2,(H,23,25)(H,24,26)
InChIKeySJPDUOHMKDFBOX-UHFFFAOYSA-N
XLogP5.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.51
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea
CID 118373378
3-cyclohexyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)propanamide
CID 31720740
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide
CID 40947608
N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one
CID 160999413
3-cyclopentyl-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide
CID 18570800
3-cyclohexyl-N-[3-(1,3-dioxoisoindol-5-yl)oxyphenyl]propanamide
CID 17342290
N-(3-chlorophenyl)-3-cyclohexylpropanamide
CID 803651
3-cyclohexyl-N-(9-oxothioxanthen-2-yl)propanamide
CID 4918578
3-cyclopentyl-N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)propanamide
CID 75361156
3-cyclohexyl-N-[3-(propanoylamino)phenyl]propanamide
CID 46568170
3-cyclopentyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propanamide
CID 20933383

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide?
The IUPAC name of 3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide (CID 118373527) is 3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide.
What is the SMILES notation for 3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide?
The canonical SMILES for 3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide is O=C(CCC1CCCCC1)Nc1ccc2c(c1)C(=O)Nc1ccccc1S2.
What is the InChIKey of 3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide?
The InChIKey is SJPDUOHMKDFBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c25-21(13-10-15-6-2-1-3-7-15)23-16-11-12-19-17(14-16)22(26)24-18-8-4-5-9-20(18)27-19/h4-5,8-9,11-12,14-15H,1-3,6-7,10,13H2,(H,23,25)(H,24,26).
What are the key properties of 3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide?
3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide has a molecular weight of 380.51 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide is sourced from PubChem (CID 118373527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).