(3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane

C16H19N3O3S — CID 161473935

IUPAC(3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1c1ccccn1.S
InChIInChI=1S/C16H17N3O3.H2S/c1-11-10-22-14-8-12(16(20)18-21)5-6-13(14)9-19(11)15-4-2-3-7-17-15;/h2-8,11,21H,9-10H2,1H3,(H,18,20);1H2/t11-;/m0./s1
InChIKeyWDLPYPZHELZAJY-MERQFXBCSA-N
MW333.41 g/mol
LogP2.10
Rot. Bonds2

About (3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane

(3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane (PubChem CID 161473935) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane.

Molecular Properties

Compound Name(3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
PubChem CID161473935
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1c1ccccn1.S
InChIInChI=1S/C16H17N3O3.H2S/c1-11-10-22-14-8-12(16(20)18-21)5-6-13(14)9-19(11)15-4-2-3-7-17-15;/h2-8,11,21H,9-10H2,1H3,(H,18,20);1H2/t11-;/m0./s1
InChIKeyWDLPYPZHELZAJY-MERQFXBCSA-N
XLogP2.10
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437929
(3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438322
(3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438047
8-N-hydroxy-4-N,4-N,3-trimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122438085
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
(3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138555737
4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438286
3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437821
8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437745
(3S)-8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437741
4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438186
4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
The IUPAC name of (3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane (CID 161473935) is (3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane.
What is the SMILES notation for (3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
The canonical SMILES for (3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane is C[C@H]1COc2cc(C(=O)NO)ccc2CN1c1ccccn1.S.
What is the InChIKey of (3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
The InChIKey is WDLPYPZHELZAJY-MERQFXBCSA-N. The full InChI is InChI=1S/C16H17N3O3.H2S/c1-11-10-22-14-8-12(16(20)18-21)5-6-13(14)9-19(11)15-4-2-3-7-17-15;/h2-8,11,21H,9-10H2,1H3,(H,18,20);1H2/t11-;/m0./s1.
What are the key properties of (3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane?
(3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane has a molecular weight of 333.41 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane is sourced from PubChem (CID 161473935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).