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

C14H24N4O2S — CID 71991248

IUPACtert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate
SMILESCCc1nsc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C14H24N4O2S/c1-5-11-15-12(21-16-11)17-7-6-8-18(10-9-17)13(19)20-14(2,3)4/h5-10H2,1-4H3
InChIKeyAVWRGRGGKPGLFS-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.55
Rot. Bonds2

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

tert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate (PubChem CID 71991248) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is tert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate
PubChem CID71991248
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Nametert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate
SMILESCCc1nsc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C14H24N4O2S/c1-5-11-15-12(21-16-11)17-7-6-8-18(10-9-17)13(19)20-14(2,3)4/h5-10H2,1-4H3
InChIKeyAVWRGRGGKPGLFS-UHFFFAOYSA-N
XLogP2.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.55
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-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate (CID 71991248) is tert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate is CCc1nsc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is AVWRGRGGKPGLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-5-11-15-12(21-16-11)17-7-6-8-18(10-9-17)13(19)20-14(2,3)4/h5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 71991248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).