2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone

C16H25N3O2S — CID 3232938

IUPAC2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCOCC(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIInChI=1S/C16H25N3O2S/c1-21-12-15(20)19-8-4-16(5-9-19)3-2-7-18(13-16)11-14-17-6-10-22-14/h6,10H,2-5,7-9,11-13H2,1H3
InChIKeyZCWNNVQIQBXLQU-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.99
Rot. Bonds4

About 2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone

2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 3232938) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
PubChem CID3232938
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCOCC(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIInChI=1S/C16H25N3O2S/c1-21-12-15(20)19-8-4-16(5-9-19)3-2-7-18(13-16)11-14-17-6-10-22-14/h6,10H,2-5,7-9,11-13H2,1H3
InChIKeyZCWNNVQIQBXLQU-UHFFFAOYSA-N
XLogP1.99
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone (CID 3232938) is 2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone is COCC(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1.
What is the InChIKey of 2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is ZCWNNVQIQBXLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-21-12-15(20)19-8-4-16(5-9-19)3-2-7-18(13-16)11-14-17-6-10-22-14/h6,10H,2-5,7-9,11-13H2,1H3.
What are the key properties of 2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone?
2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 323.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 3232938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).