(5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one

C13H18N2O2S — CID 95716389

IUPAC(5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CC[C@@]2(CCCO2)CCN1Cc1cscn1
InChIInChI=1S/C13H18N2O2S/c16-12-2-4-13(3-1-7-17-13)5-6-15(12)8-11-9-18-10-14-11/h9-10H,1-8H2/t13-/m0/s1
InChIKeyCWCSGWCKNZNEBN-ZDUSSCGKSA-N
MW266.37 g/mol
LogP2.20
Rot. Bonds2

About (5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one

(5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 95716389) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name(5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID95716389
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CC[C@@]2(CCCO2)CCN1Cc1cscn1
InChIInChI=1S/C13H18N2O2S/c16-12-2-4-13(3-1-7-17-13)5-6-15(12)8-11-9-18-10-14-11/h9-10H,1-8H2/t13-/m0/s1
InChIKeyCWCSGWCKNZNEBN-ZDUSSCGKSA-N
XLogP2.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Oxolan-2-yl)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 53608355
8-(1,3-Thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
CID 56886691
8-[(2-Ethyl-1,3-thiazol-4-YL)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
CID 56887078
Oxolan-3-yl-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 53587417
2-(Oxolan-2-yl)-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 53605708
1-[4-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 56802175
8-[(2-Methyl-1,3-thiazol-4-YL)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
CID 56892252
8-(1,3-Thiazol-4-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
CID 56902628
8-[(4-Methyl-1,3-thiazol-5-YL)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
CID 56909843
[(3R)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 95307332
[(3S)-oxolan-3-yl]-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 95307333
2-[(2S)-oxolan-2-yl]-1-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95327922

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of (5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 95716389) is (5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for (5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for (5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one is O=C1CC[C@@]2(CCCO2)CCN1Cc1cscn1.
What is the InChIKey of (5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is CWCSGWCKNZNEBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-12-2-4-13(3-1-7-17-13)5-6-15(12)8-11-9-18-10-14-11/h9-10H,1-8H2/t13-/m0/s1.
What are the key properties of (5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one?
(5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 266.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 95716389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).