4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide

C17H18N2O2S — CID 164615931

IUPAC4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(CN2CCCSc3ccccc32)cc1
InChIInChI=1S/C17H18N2O2S/c20-17(18-21)14-8-6-13(7-9-14)12-19-10-3-11-22-16-5-2-1-4-15(16)19/h1-2,4-9,21H,3,10-12H2,(H,18,20)
InChIKeyCHULCWZHWRQEQG-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.31
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide

4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide (PubChem CID 164615931) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide
PubChem CID164615931
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(CN2CCCSc3ccccc32)cc1
InChIInChI=1S/C17H18N2O2S/c20-17(18-21)14-8-6-13(7-9-14)12-19-10-3-11-22-16-5-2-1-4-15(16)19/h1-2,4-9,21H,3,10-12H2,(H,18,20)
InChIKeyCHULCWZHWRQEQG-UHFFFAOYSA-N
XLogP3.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide (CID 164615931) is 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide is O=C(NO)c1ccc(CN2CCCSc3ccccc32)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide?
The InChIKey is CHULCWZHWRQEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c20-17(18-21)14-8-6-13(7-9-14)12-19-10-3-11-22-16-5-2-1-4-15(16)19/h1-2,4-9,21H,3,10-12H2,(H,18,20).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide?
4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide has a molecular weight of 314.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzothiazepin-5-ylmethyl)-N-hydroxybenzamide is sourced from PubChem (CID 164615931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).