(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane

C16H24N2O2S — CID 97375140

IUPAC(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESC=CCOC[C@@H]1CCC[C@@]12CN(Cc1nccs1)CCO2
InChIInChI=1S/C16H24N2O2S/c1-2-8-19-12-14-4-3-5-16(14)13-18(7-9-20-16)11-15-17-6-10-21-15/h2,6,10,14H,1,3-5,7-9,11-13H2/t14-,16+/m0/s1
InChIKeyPGTFNYWYSHUHOS-GOEBONIOSA-N
MW308.45 g/mol
LogP2.72
Rot. Bonds6

About (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane

(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane (PubChem CID 97375140) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane
PubChem CID97375140
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane
SMILESC=CCOC[C@@H]1CCC[C@@]12CN(Cc1nccs1)CCO2
InChIInChI=1S/C16H24N2O2S/c1-2-8-19-12-14-4-3-5-16(14)13-18(7-9-20-16)11-15-17-6-10-21-15/h2,6,10,14H,1,3-5,7-9,11-13H2/t14-,16+/m0/s1
InChIKeyPGTFNYWYSHUHOS-GOEBONIOSA-N
XLogP2.72
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane (CID 97375140) is (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane is C=CCOC[C@@H]1CCC[C@@]12CN(Cc1nccs1)CCO2.
What is the InChIKey of (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane?
The InChIKey is PGTFNYWYSHUHOS-GOEBONIOSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-8-19-12-14-4-3-5-16(14)13-18(7-9-20-16)11-15-17-6-10-21-15/h2,6,10,14H,1,3-5,7-9,11-13H2/t14-,16+/m0/s1.
What are the key properties of (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane?
(4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane has a molecular weight of 308.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(prop-2-enoxymethyl)-9-(1,3-thiazol-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97375140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).