tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate

C16H28N4O2S — CID 123617245

IUPACtert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate
SMILESCc1nsc(N2CCC(NC(=O)OC(C)(C)C)CC(C)(C)C2)n1
InChIInChI=1S/C16H28N4O2S/c1-11-17-13(23-19-11)20-8-7-12(9-16(5,6)10-20)18-14(21)22-15(2,3)4/h12H,7-10H2,1-6H3,(H,18,21)
InChIKeyIADOXDXPOCQVQY-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate

tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate (PubChem CID 123617245) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate
PubChem CID123617245
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Nametert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate
SMILESCc1nsc(N2CCC(NC(=O)OC(C)(C)C)CC(C)(C)C2)n1
InChIInChI=1S/C16H28N4O2S/c1-11-17-13(23-19-11)20-8-7-12(9-16(5,6)10-20)18-14(21)22-15(2,3)4/h12H,7-10H2,1-6H3,(H,18,21)
InChIKeyIADOXDXPOCQVQY-UHFFFAOYSA-N
XLogP3.37
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate (CID 123617245) is tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate is Cc1nsc(N2CCC(NC(=O)OC(C)(C)C)CC(C)(C)C2)n1.
What is the InChIKey of tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate?
The InChIKey is IADOXDXPOCQVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-11-17-13(23-19-11)20-8-7-12(9-16(5,6)10-20)18-14(21)22-15(2,3)4/h12H,7-10H2,1-6H3,(H,18,21).
What are the key properties of tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate?
tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate has a molecular weight of 340.49 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6,6-dimethyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)azepan-4-yl]carbamate is sourced from PubChem (CID 123617245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).