2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

C17H23N3O5S — CID 138570606

IUPAC2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CCCN(C(=O)CN1CCS(=O)(=O)CC1)C2
InChIInChI=1S/C17H23N3O5S/c21-16(12-19-6-8-26(24,25)9-7-19)20-5-1-2-13-10-14(17(22)18-23)3-4-15(13)11-20/h3-4,10,23H,1-2,5-9,11-12H2,(H,18,22)
InChIKeyKIJPMLLLRKMDPT-UHFFFAOYSA-N
MW381.45 g/mol
LogP-0.19
Rot. Bonds3

About 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (PubChem CID 138570606) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.

Molecular Properties

Compound Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
PubChem CID138570606
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CCCN(C(=O)CN1CCS(=O)(=O)CC1)C2
InChIInChI=1S/C17H23N3O5S/c21-16(12-19-6-8-26(24,25)9-7-19)20-5-1-2-13-10-14(17(22)18-23)3-4-15(13)11-20/h3-4,10,23H,1-2,5-9,11-12H2,(H,18,22)
InChIKeyKIJPMLLLRKMDPT-UHFFFAOYSA-N
XLogP-0.19
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[2-(azetidin-1-yl)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 113363743
N-hydroxy-2-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
CID 87219828
N-hydroxy-2-propylsulfonyl-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
CID 58147394
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
N-hydroxy-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147372
2-(1-adamantylmethyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 155598270
tert-butyl 7-(methylcarbamoyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866233
1-(5-bromo-1,3-dihydroisoindol-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 166463445
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706321
2-(1-acetylpiperidine-4-carbonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 58147293
1-(azetidin-1-yl)-2-(6-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 138530494
N,2-dimethyl-1,3,4,5-tetrahydro-2-benzazepine-8-carboxamide
CID 58147184

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The IUPAC name of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (CID 138570606) is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.
What is the SMILES notation for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The canonical SMILES for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is O=C(NO)c1ccc2c(c1)CCCN(C(=O)CN1CCS(=O)(=O)CC1)C2.
What is the InChIKey of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The InChIKey is KIJPMLLLRKMDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S/c21-16(12-19-6-8-26(24,25)9-7-19)20-5-1-2-13-10-14(17(22)18-23)3-4-15(13)11-20/h3-4,10,23H,1-2,5-9,11-12H2,(H,18,22).
What are the key properties of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide has a molecular weight of 381.45 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is sourced from PubChem (CID 138570606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).