4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

C16H27N3O3S2 — CID 131913763

IUPAC4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCC(CS(C)(=O)=O)N1CCOC2(CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C16H27N3O3S2/c1-14(12-24(2,20)21)19-8-9-22-16(13-19)3-6-18(7-4-16)11-15-17-5-10-23-15/h5,10,14H,3-4,6-9,11-13H2,1-2H3
InChIKeyAGLIEADDCSHCHK-UHFFFAOYSA-N
MW373.54 g/mol
LogP1.24
Rot. Bonds5

About 4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane

4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 131913763) has the molecular formula C16H27N3O3S2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID131913763
Molecular FormulaC16H27N3O3S2
Molecular Weight373.54 g/mol
Exact Mass373.15
IUPAC Name4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCC(CS(C)(=O)=O)N1CCOC2(CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C16H27N3O3S2/c1-14(12-24(2,20)21)19-8-9-22-16(13-19)3-6-18(7-4-16)11-15-17-5-10-23-15/h5,10,14H,3-4,6-9,11-13H2,1-2H3
InChIKeyAGLIEADDCSHCHK-UHFFFAOYSA-N
XLogP1.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane (CID 131913763) is 4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is CC(CS(C)(=O)=O)N1CCOC2(CCN(Cc3nccs3)CC2)C1.
What is the InChIKey of 4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is AGLIEADDCSHCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S2/c1-14(12-24(2,20)21)19-8-9-22-16(13-19)3-6-18(7-4-16)11-15-17-5-10-23-15/h5,10,14H,3-4,6-9,11-13H2,1-2H3.
What are the key properties of 4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane?
4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 373.54 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylsulfonylpropan-2-yl)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 131913763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).