N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide

C13H21N3O3S2 — CID 134075674

IUPACN-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1COC2(CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C13H21N3O3S2/c1-21(17,18)15-11-8-13(19-10-11)2-5-16(6-3-13)9-12-14-4-7-20-12/h4,7,11,15H,2-3,5-6,8-10H2,1H3
InChIKeyUJHLURAFBNOOJY-UHFFFAOYSA-N
MW331.46 g/mol
LogP0.82
Rot. Bonds4

About N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide

N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide (PubChem CID 134075674) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide
PubChem CID134075674
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC NameN-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1COC2(CCN(Cc3nccs3)CC2)C1
InChIInChI=1S/C13H21N3O3S2/c1-21(17,18)15-11-8-13(19-10-11)2-5-16(6-3-13)9-12-14-4-7-20-12/h4,7,11,15H,2-3,5-6,8-10H2,1H3
InChIKeyUJHLURAFBNOOJY-UHFFFAOYSA-N
XLogP0.82
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide?
The IUPAC name of N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide (CID 134075674) is N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide.
What is the SMILES notation for N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide?
The canonical SMILES for N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide is CS(=O)(=O)NC1COC2(CCN(Cc3nccs3)CC2)C1.
What is the InChIKey of N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide?
The InChIKey is UJHLURAFBNOOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-21(17,18)15-11-8-13(19-10-11)2-5-16(6-3-13)9-12-14-4-7-20-12/h4,7,11,15H,2-3,5-6,8-10H2,1H3.
What are the key properties of N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide?
N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide has a molecular weight of 331.46 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]methanesulfonamide is sourced from PubChem (CID 134075674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).