3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one

C17H26N2O4S — CID 97451820

IUPAC3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one
SMILESCOCCC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1
InChIInChI=1S/C17H26N2O4S/c1-21-8-4-16(20)19-7-9-23-17(13-19)5-2-3-14(17)11-22-12-15-18-6-10-24-15/h6,10,14H,2-5,7-9,11-13H2,1H3/t14-,17+/m0/s1
InChIKeyVXJRLOAMJSDCRP-WMLDXEAASA-N
MW354.47 g/mol
LogP2.09
Rot. Bonds7

About 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one

3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one (PubChem CID 97451820) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one
PubChem CID97451820
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one
SMILESCOCCC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1
InChIInChI=1S/C17H26N2O4S/c1-21-8-4-16(20)19-7-9-23-17(13-19)5-2-3-14(17)11-22-12-15-18-6-10-24-15/h6,10,14H,2-5,7-9,11-13H2,1H3/t14-,17+/m0/s1
InChIKeyVXJRLOAMJSDCRP-WMLDXEAASA-N
XLogP2.09
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one (CID 97451820) is 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one is COCCC(=O)N1CCO[C@]2(CCC[C@H]2COCc2nccs2)C1.
What is the InChIKey of 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one?
The InChIKey is VXJRLOAMJSDCRP-WMLDXEAASA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-21-8-4-16(20)19-7-9-23-17(13-19)5-2-3-14(17)11-22-12-15-18-6-10-24-15/h6,10,14H,2-5,7-9,11-13H2,1H3/t14-,17+/m0/s1.
What are the key properties of 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one?
3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one has a molecular weight of 354.47 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[(4S,5S)-4-(1,3-thiazol-2-ylmethoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]propan-1-one is sourced from PubChem (CID 97451820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).