(6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane

C16H27N3O2S — CID 97372746

IUPAC(6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCOCCN1CCOC[C@@]2(CCCN(Cc3nccs3)C2)C1
InChIInChI=1S/C16H27N3O2S/c1-20-8-6-18-7-9-21-14-16(12-18)3-2-5-19(13-16)11-15-17-4-10-22-15/h4,10H,2-3,5-9,11-14H2,1H3/t16-/m0/s1
InChIKeyXSUMAVUTVQLJFL-INIZCTEOSA-N
MW325.48 g/mol
LogP1.70
Rot. Bonds5

About (6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane

(6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane (PubChem CID 97372746) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is (6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
PubChem CID97372746
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name(6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane
SMILESCOCCN1CCOC[C@@]2(CCCN(Cc3nccs3)C2)C1
InChIInChI=1S/C16H27N3O2S/c1-20-8-6-18-7-9-21-14-16(12-18)3-2-5-19(13-16)11-15-17-4-10-22-15/h4,10H,2-3,5-9,11-14H2,1H3/t16-/m0/s1
InChIKeyXSUMAVUTVQLJFL-INIZCTEOSA-N
XLogP1.70
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane (CID 97372746) is (6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane is COCCN1CCOC[C@@]2(CCCN(Cc3nccs3)C2)C1.
What is the InChIKey of (6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
The InChIKey is XSUMAVUTVQLJFL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-20-8-6-18-7-9-21-14-16(12-18)3-2-5-19(13-16)11-15-17-4-10-22-15/h4,10H,2-3,5-9,11-14H2,1H3/t16-/m0/s1.
What are the key properties of (6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane?
(6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane has a molecular weight of 325.48 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97372746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).