8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one

C14H20N2O2S — CID 59892091

IUPAC8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one
SMILESCNC1C(=O)C(CC2CCCS2)CCc2ncoc21
InChIInChI=1S/C14H20N2O2S/c1-15-12-13(17)9(7-10-3-2-6-19-10)4-5-11-14(12)18-8-16-11/h8-10,12,15H,2-7H2,1H3
InChIKeyCVAKKKCKYZXSKP-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.35
Rot. Bonds3

About 8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one

8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one (PubChem CID 59892091) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one.

Molecular Properties

Compound Name8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one
PubChem CID59892091
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one
SMILESCNC1C(=O)C(CC2CCCS2)CCc2ncoc21
InChIInChI=1S/C14H20N2O2S/c1-15-12-13(17)9(7-10-3-2-6-19-10)4-5-11-14(12)18-8-16-11/h8-10,12,15H,2-7H2,1H3
InChIKeyCVAKKKCKYZXSKP-UHFFFAOYSA-N
XLogP2.35
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one?
The IUPAC name of 8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one (CID 59892091) is 8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one.
What is the SMILES notation for 8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one?
The canonical SMILES for 8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one is CNC1C(=O)C(CC2CCCS2)CCc2ncoc21.
What is the InChIKey of 8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one?
The InChIKey is CVAKKKCKYZXSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-15-12-13(17)9(7-10-3-2-6-19-10)4-5-11-14(12)18-8-16-11/h8-10,12,15H,2-7H2,1H3.
What are the key properties of 8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one?
8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one has a molecular weight of 280.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(methylamino)-6-(thiolan-2-ylmethyl)-4,5,6,8-tetrahydrocyclohepta[d][1,3]oxazol-7-one is sourced from PubChem (CID 59892091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).