5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole

C13H16N2O3S2 — CID 39730341

IUPAC5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole
SMILESO=S(=O)(c1ccc(-c2ccno2)s1)N1CCCCCC1
InChIInChI=1S/C13H16N2O3S2/c16-20(17,15-9-3-1-2-4-10-15)13-6-5-12(19-13)11-7-8-14-18-11/h5-8H,1-4,9-10H2
InChIKeyVBYIORQFBNWAEV-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.97
Rot. Bonds3

About 5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole

5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole (PubChem CID 39730341) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole
PubChem CID39730341
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole
SMILESO=S(=O)(c1ccc(-c2ccno2)s1)N1CCCCCC1
InChIInChI=1S/C13H16N2O3S2/c16-20(17,15-9-3-1-2-4-10-15)13-6-5-12(19-13)11-7-8-14-18-11/h5-8H,1-4,9-10H2
InChIKeyVBYIORQFBNWAEV-UHFFFAOYSA-N
XLogP2.97
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole?
The IUPAC name of 5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole (CID 39730341) is 5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole.
What is the SMILES notation for 5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole?
The canonical SMILES for 5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole is O=S(=O)(c1ccc(-c2ccno2)s1)N1CCCCCC1.
What is the InChIKey of 5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole?
The InChIKey is VBYIORQFBNWAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c16-20(17,15-9-3-1-2-4-10-15)13-6-5-12(19-13)11-7-8-14-18-11/h5-8H,1-4,9-10H2.
What are the key properties of 5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole?
5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole has a molecular weight of 312.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1,2-oxazole is sourced from PubChem (CID 39730341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).