1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone

C9H13N3O2S — CID 130550562

IUPAC1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone
SMILESNC1(C(=O)Cc2csnn2)CCOCC1
InChIInChI=1S/C9H13N3O2S/c10-9(1-3-14-4-2-9)8(13)5-7-6-15-12-11-7/h6H,1-5,10H2
InChIKeyDCBDLXPVFHNDMT-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.16
Rot. Bonds3

About 1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone

1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone (PubChem CID 130550562) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone
PubChem CID130550562
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone
SMILESNC1(C(=O)Cc2csnn2)CCOCC1
InChIInChI=1S/C9H13N3O2S/c10-9(1-3-14-4-2-9)8(13)5-7-6-15-12-11-7/h6H,1-5,10H2
InChIKeyDCBDLXPVFHNDMT-UHFFFAOYSA-N
XLogP0.16
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone?
The IUPAC name of 1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone (CID 130550562) is 1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone.
What is the SMILES notation for 1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone?
The canonical SMILES for 1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone is NC1(C(=O)Cc2csnn2)CCOCC1.
What is the InChIKey of 1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone?
The InChIKey is DCBDLXPVFHNDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c10-9(1-3-14-4-2-9)8(13)5-7-6-15-12-11-7/h6H,1-5,10H2.
What are the key properties of 1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone?
1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone has a molecular weight of 227.29 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminooxan-4-yl)-2-(thiadiazol-4-yl)ethanone is sourced from PubChem (CID 130550562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).