N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide

C27H22FN3OS — CID 143447130

IUPACN'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESO=C(NNCc1ccccc1)C1C=CC2=C(C1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H22FN3OS/c28-21-13-10-19(11-14-21)26-22-8-4-5-9-24(22)33-25-15-12-20(16-23(25)30-26)27(32)31-29-17-18-6-2-1-3-7-18/h1-15,20,29H,16-17H2,(H,31,32)
InChIKeyHXHSBPIQDCKEJS-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.38
Rot. Bonds5

About N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide

N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide (PubChem CID 143447130) has the molecular formula C27H22FN3OS and a molecular weight of 455.56 g/mol. Its IUPAC name is N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide.

Molecular Properties

Compound NameN'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide
PubChem CID143447130
Molecular FormulaC27H22FN3OS
Molecular Weight455.56 g/mol
Exact Mass455.15
IUPAC NameN'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide
SMILESO=C(NNCc1ccccc1)C1C=CC2=C(C1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C27H22FN3OS/c28-21-13-10-19(11-14-21)26-22-8-4-5-9-24(22)33-25-15-12-20(16-23(25)30-26)27(32)31-29-17-18-6-2-1-3-7-18/h1-15,20,29H,16-17H2,(H,31,32)
InChIKeyHXHSBPIQDCKEJS-UHFFFAOYSA-N
XLogP5.38
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide?
The IUPAC name of N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide (CID 143447130) is N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide.
What is the SMILES notation for N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide?
The canonical SMILES for N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide is O=C(NNCc1ccccc1)C1C=CC2=C(C1)N=C(c1ccc(F)cc1)c1ccccc1S2.
What is the InChIKey of N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide?
The InChIKey is HXHSBPIQDCKEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3OS/c28-21-13-10-19(11-14-21)26-22-8-4-5-9-24(22)33-25-15-12-20(16-23(25)30-26)27(32)31-29-17-18-6-2-1-3-7-18/h1-15,20,29H,16-17H2,(H,31,32).
What are the key properties of N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide?
N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide has a molecular weight of 455.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-6-(4-fluorophenyl)-3,4-dihydrobenzo[b][1,4]benzothiazepine-3-carbohydrazide is sourced from PubChem (CID 143447130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).