methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

C15H23N3O2S — CID 3234369

IUPACmethyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C15H23N3O2S/c1-20-14(19)18-9-4-15(5-10-18)2-7-17(8-3-15)12-13-16-6-11-21-13/h6,11H,2-5,7-10,12H2,1H3
InChIKeyGOFLFBGEQBOHGF-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.59
Rot. Bonds2

About methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate

methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 3234369) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID3234369
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Namemethyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIInChI=1S/C15H23N3O2S/c1-20-14(19)18-9-4-15(5-10-18)2-7-17(8-3-15)12-13-16-6-11-21-13/h6,11H,2-5,7-10,12H2,1H3
InChIKeyGOFLFBGEQBOHGF-UHFFFAOYSA-N
XLogP2.59
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 3233568
1-[2-(1,3-Thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 3234275
Methyl 2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3235317
Ethyl 4-(2-thiazolyl)[1,4'-bipiperidine]-1'-carboxylate
CID 78318313
1-[9-(1,3-Thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
CID 3232808
2-Methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
CID 3232938
2-((9-(Methylsulfonyl)-3,9-diazaspiro[5.5]undecan-3-yl)methyl)thiazole
CID 3233035
2-Methoxy-1-(9-(thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl)ethanone
CID 3233136
2-[(3-Ethylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole
CID 97370619
4-Fluoro-4-thiazol-2-yl-piperidine-1-carboxylic acid tert-butyl ester
CID 57423797
N,N-dimethyl-9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155831927
1,1,1-Trifluoropropan-2-yl 2-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 158331133

Frequently Asked Questions

What is the IUPAC name of methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 3234369) is methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is COC(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1.
What is the InChIKey of methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is GOFLFBGEQBOHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-20-14(19)18-9-4-15(5-10-18)2-7-17(8-3-15)12-13-16-6-11-21-13/h6,11H,2-5,7-10,12H2,1H3.
What are the key properties of methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate?
methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(1,3-thiazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 3234369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).