N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide

C19H20N2O3S — CID 11849153

IUPACN-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2Sc2ccccc21)NO
InChIInChI=1S/C19H20N2O3S/c22-18(20-24)12-2-1-7-13-21-15-9-4-6-11-17(15)25-16-10-5-3-8-14(16)19(21)23/h3-6,8-11,24H,1-2,7,12-13H2,(H,20,22)
InChIKeyFFPHXXRKOLWQIZ-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.86
Rot. Bonds6

About N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide

N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide (PubChem CID 11849153) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide.

Molecular Properties

Compound NameN-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
PubChem CID11849153
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2Sc2ccccc21)NO
InChIInChI=1S/C19H20N2O3S/c22-18(20-24)12-2-1-7-13-21-15-9-4-6-11-17(15)25-16-10-5-3-8-14(16)19(21)23/h3-6,8-11,24H,1-2,7,12-13H2,(H,20,22)
InChIKeyFFPHXXRKOLWQIZ-UHFFFAOYSA-N
XLogP3.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide?
The IUPAC name of N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide (CID 11849153) is N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide.
What is the SMILES notation for N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide?
The canonical SMILES for N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide is O=C(CCCCCN1C(=O)c2ccccc2Sc2ccccc21)NO.
What is the InChIKey of N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide?
The InChIKey is FFPHXXRKOLWQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c22-18(20-24)12-2-1-7-13-21-15-9-4-6-11-17(15)25-16-10-5-3-8-14(16)19(21)23/h3-6,8-11,24H,1-2,7,12-13H2,(H,20,22).
What are the key properties of N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide?
N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide has a molecular weight of 356.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide is sourced from PubChem (CID 11849153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).