2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole

C15H25N3O2S2 — CID 97370619

IUPAC2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole
SMILESCCS(=O)(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C15H25N3O2S2/c1-2-22(19,20)18-10-5-15(6-11-18)3-8-17(9-4-15)13-14-16-7-12-21-14/h7,12H,2-6,8-11,13H2,1H3
InChIKeyPPNUWRUXVXNRNC-UHFFFAOYSA-N
MW343.52 g/mol
LogP2.17
Rot. Bonds4

About 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole

2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole (PubChem CID 97370619) has the molecular formula C15H25N3O2S2 and a molecular weight of 343.52 g/mol. Its IUPAC name is 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole
PubChem CID97370619
Molecular FormulaC15H25N3O2S2
Molecular Weight343.52 g/mol
Exact Mass343.14
IUPAC Name2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole
SMILESCCS(=O)(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C15H25N3O2S2/c1-2-22(19,20)18-10-5-15(6-11-18)3-8-17(9-4-15)13-14-16-7-12-21-14/h7,12H,2-6,8-11,13H2,1H3
InChIKeyPPNUWRUXVXNRNC-UHFFFAOYSA-N
XLogP2.17
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,9-Diazaspiro[5.5]undecan-3-ylmethyl)-1,3-thiazole
CID 3234760
2-[(7-Methylsulfonyl-2,7-diazaspiro[3.5]nonan-2-yl)methyl]-1,3-thiazole
CID 3232888
1-[9-(1,3-Thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 3232808
2-((9-(Methylsulfonyl)-3,9-diazaspiro[5.5]undecan-3-yl)methyl)thiazole
CID 3233035
2-[[(5S)-7-methylsulfonyl-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 3233242
Methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3234369
2-[[9-(Cyclopropylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole
CID 97370618
2-[(3-Cyclopropylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole
CID 97370620
2-[(1-Methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole
CID 97372628
2-[(1-Methylsulfonyl-1,8-diazaspiro[5.5]undecan-8-yl)methyl]-1,3-thiazole
CID 118742898
N,N-Dimethyl-3-[2-(1,3-thiazol-2-YL)piperidin-1-YL]propane-1-sulfonamide
CID 91838272
2-[(3-Methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743023

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole (CID 97370619) is 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole is CCS(=O)(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.
What is the InChIKey of 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole?
The InChIKey is PPNUWRUXVXNRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S2/c1-2-22(19,20)18-10-5-15(6-11-18)3-8-17(9-4-15)13-14-16-7-12-21-14/h7,12H,2-6,8-11,13H2,1H3.
What are the key properties of 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole?
2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole has a molecular weight of 343.52 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 97370619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).