4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

C14H22N4O2S — CID 97398716

IUPAC4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CCO)C(=O)C12CCN(c1nccs1)CC2
InChIInChI=1S/C14H22N4O2S/c1-16-7-8-17(9-10-19)12(20)14(16)2-5-18(6-3-14)13-15-4-11-21-13/h4,11,19H,2-3,5-10H2,1H3
InChIKeyVYSVQWVFLCPUPT-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.25
Rot. Bonds3

About 4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97398716) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97398716
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CCO)C(=O)C12CCN(c1nccs1)CC2
InChIInChI=1S/C14H22N4O2S/c1-16-7-8-17(9-10-19)12(20)14(16)2-5-18(6-3-14)13-15-4-11-21-13/h4,11,19H,2-3,5-10H2,1H3
InChIKeyVYSVQWVFLCPUPT-UHFFFAOYSA-N
XLogP0.25
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97398716) is 4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is CN1CCN(CCO)C(=O)C12CCN(c1nccs1)CC2.
What is the InChIKey of 4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is VYSVQWVFLCPUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-16-7-8-17(9-10-19)12(20)14(16)2-5-18(6-3-14)13-15-4-11-21-13/h4,11,19H,2-3,5-10H2,1H3.
What are the key properties of 4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 310.42 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1-methyl-9-(1,3-thiazol-2-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97398716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).