1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one

C14H21N3OS — CID 118742900

IUPAC1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one
SMILESCN1C(=O)CCCC12CCCN(Cc1nccs1)C2
InChIInChI=1S/C14H21N3OS/c1-16-13(18)4-2-5-14(16)6-3-8-17(11-14)10-12-15-7-9-19-12/h7,9H,2-6,8,10-11H2,1H3
InChIKeyVXBHDAGMIJSWMI-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.12
Rot. Bonds2

About 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one

1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one (PubChem CID 118742900) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one
PubChem CID118742900
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one
SMILESCN1C(=O)CCCC12CCCN(Cc1nccs1)C2
InChIInChI=1S/C14H21N3OS/c1-16-13(18)4-2-5-14(16)6-3-8-17(11-14)10-12-15-7-9-19-12/h7,9H,2-6,8,10-11H2,1H3
InChIKeyVXBHDAGMIJSWMI-UHFFFAOYSA-N
XLogP2.12
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one (CID 118742900) is 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one is CN1C(=O)CCCC12CCCN(Cc1nccs1)C2.
What is the InChIKey of 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one?
The InChIKey is VXBHDAGMIJSWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-16-13(18)4-2-5-14(16)6-3-8-17(11-14)10-12-15-7-9-19-12/h7,9H,2-6,8,10-11H2,1H3.
What are the key properties of 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one?
1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one has a molecular weight of 279.41 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(1,3-thiazol-2-ylmethyl)-1,8-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 118742900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).