tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid

C16H28N4O5S — CID 87812611

IUPACtert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNC(=O)CC1.O=C(O)N1CCNC(=S)CC1
InChIInChI=1S/C10H18N2O3.C6H10N2O2S/c1-10(2,3)15-9(14)12-6-4-8(13)11-5-7-12;9-6(10)8-3-1-5(11)7-2-4-8/h4-7H2,1-3H3,(H,11,13);1-4H2,(H,7,11)(H,9,10)
InChIKeySHTVYKJQPBGXLH-UHFFFAOYSA-N
MW388.49 g/mol
LogP1.03
Rot. Bonds

About tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid

tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid (PubChem CID 87812611) has the molecular formula C16H28N4O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid
PubChem CID87812611
Molecular FormulaC16H28N4O5S
Molecular Weight388.49 g/mol
Exact Mass388.18
IUPAC Nametert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCNC(=O)CC1.O=C(O)N1CCNC(=S)CC1
InChIInChI=1S/C10H18N2O3.C6H10N2O2S/c1-10(2,3)15-9(14)12-6-4-8(13)11-5-7-12;9-6(10)8-3-1-5(11)7-2-4-8/h4-7H2,1-3H3,(H,11,13);1-4H2,(H,7,11)(H,9,10)
InChIKeySHTVYKJQPBGXLH-UHFFFAOYSA-N
XLogP1.03
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-oxo-1,5-diazonane-1-carboxylate
CID 14106150
tert-butyl 3-oxopiperazine-1-carboxylate;pyrazine
CID 158092707
tert-butyl 10-sulfanylidene-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167205373
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
CID 88986772
CID 88986772
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 63002706
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
CID 145451601
ditert-butyl carbonate;piperazine-1-carboxylic acid
CID 161485280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid?
The IUPAC name of tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid (CID 87812611) is tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid is CC(C)(C)OC(=O)N1CCNC(=O)CC1.O=C(O)N1CCNC(=S)CC1.
What is the InChIKey of tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid?
The InChIKey is SHTVYKJQPBGXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3.C6H10N2O2S/c1-10(2,3)15-9(14)12-6-4-8(13)11-5-7-12;9-6(10)8-3-1-5(11)7-2-4-8/h4-7H2,1-3H3,(H,11,13);1-4H2,(H,7,11)(H,9,10).
What are the key properties of tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid?
tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid has a molecular weight of 388.49 g/mol, XLogP of 1.03, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-1,4-diazepane-1-carboxylate;5-sulfanylidene-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 87812611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).