4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide

C13H22N2O3S — CID 56786299

IUPAC4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide
SMILESCC(C)(C)c1cnc(CN2CCCS(=O)(=O)CC2)o1
InChIInChI=1S/C13H22N2O3S/c1-13(2,3)11-9-14-12(18-11)10-15-5-4-7-19(16,17)8-6-15/h9H,4-8,10H2,1-3H3
InChIKeyVCSNCVWHNGHQTD-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.59
Rot. Bonds2

About 4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide

4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide (PubChem CID 56786299) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide
PubChem CID56786299
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide
SMILESCC(C)(C)c1cnc(CN2CCCS(=O)(=O)CC2)o1
InChIInChI=1S/C13H22N2O3S/c1-13(2,3)11-9-14-12(18-11)10-15-5-4-7-19(16,17)8-6-15/h9H,4-8,10H2,1-3H3
InChIKeyVCSNCVWHNGHQTD-UHFFFAOYSA-N
XLogP1.59
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide (CID 56786299) is 4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide is CC(C)(C)c1cnc(CN2CCCS(=O)(=O)CC2)o1.
What is the InChIKey of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide?
The InChIKey is VCSNCVWHNGHQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-13(2,3)11-9-14-12(18-11)10-15-5-4-7-19(16,17)8-6-15/h9H,4-8,10H2,1-3H3.
What are the key properties of 4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide?
4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide has a molecular weight of 286.40 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 56786299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).