(3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane

C12H19N3O2S — CID 97489643

IUPAC(3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane
SMILESCCO[C@@H]1CO[C@]2(CCCN(c3nncs3)C2)C1
InChIInChI=1S/C12H19N3O2S/c1-2-16-10-6-12(17-7-10)4-3-5-15(8-12)11-14-13-9-18-11/h9-10H,2-8H2,1H3/t10-,12+/m0/s1
InChIKeyCOBSWPRJHKOVAU-CMPLNLGQSA-N
MW269.37 g/mol
LogP1.70
Rot. Bonds3

About (3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane

(3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97489643) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is (3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane
PubChem CID97489643
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name(3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane
SMILESCCO[C@@H]1CO[C@]2(CCCN(c3nncs3)C2)C1
InChIInChI=1S/C12H19N3O2S/c1-2-16-10-6-12(17-7-10)4-3-5-15(8-12)11-14-13-9-18-11/h9-10H,2-8H2,1H3/t10-,12+/m0/s1
InChIKeyCOBSWPRJHKOVAU-CMPLNLGQSA-N
XLogP1.70
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(cyclopropylmethoxy)-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane
CID 131652504
(3S,5R)-3-ethoxy-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane
CID 97489632
(3S,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 97419682
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
CID 97419440
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127023477
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-[8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 131685263
(3S,5S)-3-(cyclopropylmethoxy)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane
CID 124521959
(3S,5S)-3-ethoxy-9-(1-methylimidazol-4-yl)sulfonyl-1-oxa-9-azaspiro[4.5]decane
CID 97419673
cyclobutyl-[8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]methanone
CID 131650043
4-(pyridin-4-ylmethyl)-8-(1,3,4-thiadiazol-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131654381
8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131645665
(6R)-8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492307

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane (CID 97489643) is (3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane is CCO[C@@H]1CO[C@]2(CCCN(c3nncs3)C2)C1.
What is the InChIKey of (3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is COBSWPRJHKOVAU-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-2-16-10-6-12(17-7-10)4-3-5-15(8-12)11-14-13-9-18-11/h9-10H,2-8H2,1H3/t10-,12+/m0/s1.
What are the key properties of (3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane?
(3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 269.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-ethoxy-9-(1,3,4-thiadiazol-2-yl)-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97489643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).