tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate

C13H22N4O2S — CID 71871347

IUPACtert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate
SMILESCc1nsc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C13H22N4O2S/c1-10-14-11(20-15-10)16-6-5-7-17(9-8-16)12(18)19-13(2,3)4/h5-9H2,1-4H3
InChIKeyRWJMXNOFHWAZBR-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.29
Rot. Bonds1

About tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate (PubChem CID 71871347) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate
PubChem CID71871347
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC Nametert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate
SMILESCc1nsc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C13H22N4O2S/c1-10-14-11(20-15-10)16-6-5-7-17(9-8-16)12(18)19-13(2,3)4/h5-9H2,1-4H3
InChIKeyRWJMXNOFHWAZBR-UHFFFAOYSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate (CID 71871347) is tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate is Cc1nsc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is RWJMXNOFHWAZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-10-14-11(20-15-10)16-6-5-7-17(9-8-16)12(18)19-13(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 298.41 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 71871347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).