tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate

C15H29NO2S4 — CID 166609732

IUPACtert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSCCSCCSCCSCC1
InChIInChI=1S/C15H29NO2S4/c1-15(2,3)18-14(17)16-4-6-19-8-10-21-12-13-22-11-9-20-7-5-16/h4-13H2,1-3H3
InChIKeyKIKFXCZQUGTISV-UHFFFAOYSA-N
MW383.67 g/mol
LogP4.17
Rot. Bonds

About tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate

tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate (PubChem CID 166609732) has the molecular formula C15H29NO2S4 and a molecular weight of 383.67 g/mol. Its IUPAC name is tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate
PubChem CID166609732
Molecular FormulaC15H29NO2S4
Molecular Weight383.67 g/mol
Exact Mass383.11
IUPAC Nametert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSCCSCCSCCSCC1
InChIInChI=1S/C15H29NO2S4/c1-15(2,3)18-14(17)16-4-6-19-8-10-21-12-13-22-11-9-20-7-5-16/h4-13H2,1-3H3
InChIKeyKIKFXCZQUGTISV-UHFFFAOYSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate 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

4-O-tert-butyl 11-O-(2,2,2-trichloroethyl) 1,7-dithia-4,11-diazacyclotetradecane-4,11-dicarboxylate
CID 10601771
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 1,2,5-thiadiazepane-5-carboxylate
CID 91103510
tert-butyl 4-hydroxy-4-(thiomorpholin-4-ylmethyl)piperidine-1-carboxylate
CID 145290232
tert-butyl 4-cyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate
CID 77230546
tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate
CID 71685849
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl 4-(2,4-difluoro-5-thiomorpholin-4-ylphenyl)piperazine-1-carboxylate
CID 146468049
tert-butyl 1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrole-2-carboxylate
CID 155725053
tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate
CID 110032114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate?
The IUPAC name of tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate (CID 166609732) is tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate.
What is the SMILES notation for tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate?
The canonical SMILES for tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate is CC(C)(C)OC(=O)N1CCSCCSCCSCCSCC1.
What is the InChIKey of tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate?
The InChIKey is KIKFXCZQUGTISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S4/c1-15(2,3)18-14(17)16-4-6-19-8-10-21-12-13-22-11-9-20-7-5-16/h4-13H2,1-3H3.
What are the key properties of tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate?
tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate has a molecular weight of 383.67 g/mol, XLogP of 4.17, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate is sourced from PubChem (CID 166609732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).