(3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane

C16H19N3O2S — CID 97394368

IUPAC(3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
SMILESc1ccc(O[C@@H]2CO[C@@]3(CCN(Cc4csnn4)C3)C2)cc1
InChIInChI=1S/C16H19N3O2S/c1-2-4-14(5-3-1)21-15-8-16(20-10-15)6-7-19(12-16)9-13-11-22-18-17-13/h1-5,11,15H,6-10,12H2/t15-,16-/m0/s1
InChIKeyDLIRWSRVRFVMJO-HOTGVXAUSA-N
MW317.41 g/mol
LogP2.35
Rot. Bonds4

About (3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane

(3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 97394368) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
PubChem CID97394368
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
SMILESc1ccc(O[C@@H]2CO[C@@]3(CCN(Cc4csnn4)C3)C2)cc1
InChIInChI=1S/C16H19N3O2S/c1-2-4-14(5-3-1)21-15-8-16(20-10-15)6-7-19(12-16)9-13-11-22-18-17-13/h1-5,11,15H,6-10,12H2/t15-,16-/m0/s1
InChIKeyDLIRWSRVRFVMJO-HOTGVXAUSA-N
XLogP2.35
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenoxy-7-(2-phenylethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 134071068
7-[(2-methoxy-3-pyridinyl)methyl]-3-phenoxy-1-oxa-7-azaspiro[4.4]nonane
CID 134071071
(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97419877
(3R,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97420051
(3S)-8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane
CID 97488488
(3R)-8-[(4-fluorophenyl)methyl]-3-phenoxy-1-oxa-8-azaspiro[4.5]decane
CID 97488457
(3R,5S)-7-(furan-2-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 97394419
9-(2-methoxyethyl)-3-phenoxy-1-oxa-9-azaspiro[4.5]decane
CID 134071298
(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696435
(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171695613
7-(pyridin-4-ylmethyl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane
CID 134076700
(3R,5S)-3-pyridin-3-yloxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155828448

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane (CID 97394368) is (3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane is c1ccc(O[C@@H]2CO[C@@]3(CCN(Cc4csnn4)C3)C2)cc1.
What is the InChIKey of (3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is DLIRWSRVRFVMJO-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-4-14(5-3-1)21-15-8-16(20-10-15)6-7-19(12-16)9-13-11-22-18-17-13/h1-5,11,15H,6-10,12H2/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane?
(3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 317.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-phenoxy-7-(thiadiazol-4-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 97394368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).