3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane

C13H21NOS — CID 106352676

IUPAC3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane
SMILESCC(C)C1CCOC(c2cccs2)C(C)N1
InChIInChI=1S/C13H21NOS/c1-9(2)11-6-7-15-13(10(3)14-11)12-5-4-8-16-12/h4-5,8-11,13-14H,6-7H2,1-3H3
InChIKeyATGBXAOGPZQNGG-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.21
Rot. Bonds2

About 3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane

3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane (PubChem CID 106352676) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane.

Molecular Properties

Compound Name3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane
PubChem CID106352676
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane
SMILESCC(C)C1CCOC(c2cccs2)C(C)N1
InChIInChI=1S/C13H21NOS/c1-9(2)11-6-7-15-13(10(3)14-11)12-5-4-8-16-12/h4-5,8-11,13-14H,6-7H2,1-3H3
InChIKeyATGBXAOGPZQNGG-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane?
The IUPAC name of 3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane (CID 106352676) is 3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane.
What is the SMILES notation for 3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane?
The canonical SMILES for 3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane is CC(C)C1CCOC(c2cccs2)C(C)N1.
What is the InChIKey of 3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane?
The InChIKey is ATGBXAOGPZQNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-9(2)11-6-7-15-13(10(3)14-11)12-5-4-8-16-12/h4-5,8-11,13-14H,6-7H2,1-3H3.
What are the key properties of 3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane?
3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane has a molecular weight of 239.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-yl-2-thiophen-2-yl-1,4-oxazepane is sourced from PubChem (CID 106352676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).