(2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide

C16H23N3O2S — CID 138652181

IUPAC(2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
SMILESCSc1cccc2c1CN(C[C@H](C)NC(=O)/C=N\O)CCC2
InChIInChI=1S/C16H23N3O2S/c1-12(18-16(20)9-17-21)10-19-8-4-6-13-5-3-7-15(22-2)14(13)11-19/h3,5,7,9,12,21H,4,6,8,10-11H2,1-2H3,(H,18,20)/b17-9-/t12-/m0/s1
InChIKeyXYLXMCVEBVQZQR-CHROMADKSA-N
MW321.45 g/mol
LogP2.12
Rot. Bonds5

About (2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide

(2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide (PubChem CID 138652181) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name(2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
PubChem CID138652181
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
SMILESCSc1cccc2c1CN(C[C@H](C)NC(=O)/C=N\O)CCC2
InChIInChI=1S/C16H23N3O2S/c1-12(18-16(20)9-17-21)10-19-8-4-6-13-5-3-7-15(22-2)14(13)11-19/h3,5,7,9,12,21H,4,6,8,10-11H2,1-2H3,(H,18,20)/b17-9-/t12-/m0/s1
InChIKeyXYLXMCVEBVQZQR-CHROMADKSA-N
XLogP2.12
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-hydroxyimino-N-[(2S)-1-(10-propyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]acetamide
CID 138653148
(2Z)-N-[(2S)-1-(10-ethoxy-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138652287
(2Z)-2-hydroxyimino-N-[(2S)-1-[5-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]acetamide
CID 138652195
(2Z)-N-[(2S)-1-(8-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138652270
(2Z)-N-[(2S)-1-(9-tert-butyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138653130
(2E)-N-[(2S)-1-(azepan-1-yl)propan-2-yl]-2-hydroxyiminoacetamide
CID 138652142
ethyl (2E)-2-hydroxyiminoacetate;(2E)-2-hydroxyimino-N-[(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide;2-methylpropanal;2-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine;2,3,4,5-tetrahydro-1H-2-benzazepine;(2S)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine
CID 172922490
tert-butyl N-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]carbamate
CID 174380521
2-(hydroxyamino)-N-[(2S)-1-(6-iodo-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
CID 138652186
N-[(2S)-1-(7,8-dimethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide
CID 138652303
2-(hydroxyamino)-N-[(2S)-1-(1,3,4,5,7,8,9,10-octahydrobenzo[h][2]benzazepin-2-yl)propan-2-yl]acetamide
CID 138652283
2-methyl-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-1-ol
CID 115873061

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide?
The IUPAC name of (2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide (CID 138652181) is (2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide.
What is the SMILES notation for (2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide?
The canonical SMILES for (2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide is CSc1cccc2c1CN(C[C@H](C)NC(=O)/C=N\O)CCC2.
What is the InChIKey of (2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide?
The InChIKey is XYLXMCVEBVQZQR-CHROMADKSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-12(18-16(20)9-17-21)10-19-8-4-6-13-5-3-7-15(22-2)14(13)11-19/h3,5,7,9,12,21H,4,6,8,10-11H2,1-2H3,(H,18,20)/b17-9-/t12-/m0/s1.
What are the key properties of (2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide?
(2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide has a molecular weight of 321.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-hydroxyimino-N-[(2S)-1-(9-methylsulfanyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]acetamide is sourced from PubChem (CID 138652181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).