N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C17H22N2O4S — CID 149378727

IUPACN-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1c2ccc(C(=O)NO)cc2OCCN1C(=O)C1CCSCC1
InChIInChI=1S/C17H22N2O4S/c1-11-14-3-2-13(16(20)18-22)10-15(14)23-7-6-19(11)17(21)12-4-8-24-9-5-12/h2-3,10-12,22H,4-9H2,1H3,(H,18,20)
InChIKeyYLFQYTRWVCXXLZ-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.23
Rot. Bonds2

About N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 149378727) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID149378727
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC NameN-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1c2ccc(C(=O)NO)cc2OCCN1C(=O)C1CCSCC1
InChIInChI=1S/C17H22N2O4S/c1-11-14-3-2-13(16(20)18-22)10-15(14)23-7-6-19(11)17(21)12-4-8-24-9-5-12/h2-3,10-12,22H,4-9H2,1H3,(H,18,20)
InChIKeyYLFQYTRWVCXXLZ-UHFFFAOYSA-N
XLogP2.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.23
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'}

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Related Compounds

N-hydroxy-5-methyl-4-[(3R)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732956
(5S)-N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440468
4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138577946
[(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium
CID 145134168
N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440217
ethyl 5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;N-hydroxy-5-methyl-4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methane
CID 157304252
(5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 122486092
4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115
4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440085
(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440510
N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 149378727) is N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC1c2ccc(C(=O)NO)cc2OCCN1C(=O)C1CCSCC1.
What is the InChIKey of N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is YLFQYTRWVCXXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-11-14-3-2-13(16(20)18-22)10-15(14)23-7-6-19(11)17(21)12-4-8-24-9-5-12/h2-3,10-12,22H,4-9H2,1H3,(H,18,20).
What are the key properties of N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 149378727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).