1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

C14H22N4OS — CID 97495791

IUPAC1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCN1CCNC(=O)C12CCN(Cc1nccs1)CC2
InChIInChI=1S/C14H22N4OS/c1-2-18-9-5-16-13(19)14(18)3-7-17(8-4-14)11-12-15-6-10-20-12/h6,10H,2-5,7-9,11H2,1H3,(H,16,19)
InChIKeyULJQYANVSIXWPP-UHFFFAOYSA-N
MW294.42 g/mol
LogP0.93
Rot. Bonds3

About 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495791) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495791
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCN1CCNC(=O)C12CCN(Cc1nccs1)CC2
InChIInChI=1S/C14H22N4OS/c1-2-18-9-5-16-13(19)14(18)3-7-17(8-4-14)11-12-15-6-10-20-12/h6,10H,2-5,7-9,11H2,1H3,(H,16,19)
InChIKeyULJQYANVSIXWPP-UHFFFAOYSA-N
XLogP0.93
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495791) is 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CCN1CCNC(=O)C12CCN(Cc1nccs1)CC2.
What is the InChIKey of 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is ULJQYANVSIXWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-2-18-9-5-16-13(19)14(18)3-7-17(8-4-14)11-12-15-6-10-20-12/h6,10H,2-5,7-9,11H2,1H3,(H,16,19).
What are the key properties of 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 294.42 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).