tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate

C23H25N3O4S — CID 118373611

IUPACtert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)C1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)30-22(29)26-12-14(13-26)11-24-20(27)15-8-9-19-17(10-15)25-21(28)16-6-4-5-7-18(16)31-19/h4-10,14H,11-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyQQQXPEOVMKSNOR-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate (PubChem CID 118373611) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
PubChem CID118373611
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nametert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)C1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)30-22(29)26-12-14(13-26)11-24-20(27)15-8-9-19-17(10-15)25-21(28)16-6-4-5-7-18(16)31-19/h4-10,14H,11-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyQQQXPEOVMKSNOR-UHFFFAOYSA-N
XLogP4.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
tert-butyl 4-[2-[(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)sulfanyloxyamino]ethyl]piperidine-1-carboxylate
CID 144921878
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
tert-butyl 3-[[(2-naphthalen-2-ylacetyl)amino]methyl]azetidine-1-carboxylate
CID 167461978
N-(5-chloro-2,4-dimethoxyphenyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 46260648
tert-butyl 4-[[(4,10,10-trioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 147560284
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
CID 68756072
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate (CID 118373611) is tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CNC(=O)c2ccc3c(c2)NC(=O)c2ccccc2S3)C1.
What is the InChIKey of tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate?
The InChIKey is QQQXPEOVMKSNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-23(2,3)30-22(29)26-12-14(13-26)11-24-20(27)15-8-9-19-17(10-15)25-21(28)16-6-4-5-7-18(16)31-19/h4-10,14H,11-13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 118373611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).