O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate

C21H32N2O4S — CID 123753240

IUPACO-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate
SMILESCC(=S)OCCCCOc1ccc2c(c1)N(C)C(C(C)C)C(=O)NC(CO)C2
InChIInChI=1S/C21H32N2O4S/c1-14(2)20-21(25)22-17(13-24)11-16-7-8-18(12-19(16)23(20)4)27-10-6-5-9-26-15(3)28/h7-8,12,14,17,20,24H,5-6,9-11,13H2,1-4H3,(H,22,25)
InChIKeyZICGXFQVOCSZPX-UHFFFAOYSA-N
MW408.56 g/mol
LogP2.70
Rot. Bonds8

About O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate

O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate (PubChem CID 123753240) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate.

Molecular Properties

Compound NameO-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate
PubChem CID123753240
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC NameO-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate
SMILESCC(=S)OCCCCOc1ccc2c(c1)N(C)C(C(C)C)C(=O)NC(CO)C2
InChIInChI=1S/C21H32N2O4S/c1-14(2)20-21(25)22-17(13-24)11-16-7-8-18(12-19(16)23(20)4)27-10-6-5-9-26-15(3)28/h7-8,12,14,17,20,24H,5-6,9-11,13H2,1-4H3,(H,22,25)
InChIKeyZICGXFQVOCSZPX-UHFFFAOYSA-N
XLogP2.70
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate with MolForge

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Related Compounds

CID 177178650
CID 177178650
(2R,5R)-9-[[6-(ethylaminomethyl)pyridazin-3-yl]methoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178337
(2R,5R)-9-[1-(5-fluoro-2-pyridinyl)ethoxy]-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178957
[(2S,5S)-9-[8-(dithiolan-3-yl)-4-oxooctoxy]-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-5-yl]methyl acetate
CID 58476121
(2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178606
9-(5-aminopentoxy)-5-(hydroxymethyl)-1-methyl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178495
5-(hydroxymethyl)-1-methyl-9-propoxy-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
CID 177178967
(10S,13S)-13-(hydroxymethyl)-7,9-dimethyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
CID 10805300
5-(hydroxymethyl)-1-methyl-9-[[4-[(propan-2-ylamino)methyl]phenyl]methoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one;propane
CID 177178283
4-[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-N-[2-[[(2S,5S)-5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]ethyl]-3-methoxybenzamide
CID 177178507
5-(hydroxymethyl)-1-methyl-9-[(2Z,4Z)-1,2,5-triaminopenta-2,4-dienoxy]-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
CID 177178392
5-(7-hydroxy-3,7-dimethylocta-1,5-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
CID 78410145

Frequently Asked Questions

What is the IUPAC name of O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate?
The IUPAC name of O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate (CID 123753240) is O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate.
What is the SMILES notation for O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate?
The canonical SMILES for O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate is CC(=S)OCCCCOc1ccc2c(c1)N(C)C(C(C)C)C(=O)NC(CO)C2.
What is the InChIKey of O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate?
The InChIKey is ZICGXFQVOCSZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-14(2)20-21(25)22-17(13-24)11-16-7-8-18(12-19(16)23(20)4)27-10-6-5-9-26-15(3)28/h7-8,12,14,17,20,24H,5-6,9-11,13H2,1-4H3,(H,22,25).
What are the key properties of O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate?
O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate has a molecular weight of 408.56 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[[5-(hydroxymethyl)-1-methyl-3-oxo-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-9-yl]oxy]butyl] ethanethioate is sourced from PubChem (CID 123753240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).