3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one

C24H27NO2S — CID 160999413

IUPAC3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(CCCC1CCCCC1)Cc1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C24H27NO2S/c26-19(10-6-9-17-7-2-1-3-8-17)15-18-13-14-23-21(16-18)25-24(27)20-11-4-5-12-22(20)28-23/h4-5,11-14,16-17H,1-3,6-10,15H2,(H,25,27)
InChIKeyRJOOTAWLNPROGO-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.27
Rot. Bonds6

About 3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one

3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 160999413) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID160999413
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C(CCCC1CCCCC1)Cc1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C24H27NO2S/c26-19(10-6-9-17-7-2-1-3-8-17)15-18-13-14-23-21(16-18)25-24(27)20-11-4-5-12-22(20)28-23/h4-5,11-14,16-17H,1-3,6-10,15H2,(H,25,27)
InChIKeyRJOOTAWLNPROGO-UHFFFAOYSA-N
XLogP6.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one (CID 160999413) is 3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one is O=C(CCCC1CCCCC1)Cc1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of 3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is RJOOTAWLNPROGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c26-19(10-6-9-17-7-2-1-3-8-17)15-18-13-14-23-21(16-18)25-24(27)20-11-4-5-12-22(20)28-23/h4-5,11-14,16-17H,1-3,6-10,15H2,(H,25,27).
What are the key properties of 3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 393.55 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 160999413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).