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

C16H25N3OS — CID 97495886

IUPAC1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCN1CCN(C)C(=O)C12CCN(Cc1ccsc1)CC2
InChIInChI=1S/C16H25N3OS/c1-3-19-10-9-17(2)15(20)16(19)5-7-18(8-6-16)12-14-4-11-21-13-14/h4,11,13H,3,5-10,12H2,1-2H3
InChIKeyVRUYQWXXRORVHG-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.88
Rot. Bonds3

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

1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495886) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495886
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCCN1CCN(C)C(=O)C12CCN(Cc1ccsc1)CC2
InChIInChI=1S/C16H25N3OS/c1-3-19-10-9-17(2)15(20)16(19)5-7-18(8-6-16)12-14-4-11-21-13-14/h4,11,13H,3,5-10,12H2,1-2H3
InChIKeyVRUYQWXXRORVHG-UHFFFAOYSA-N
XLogP1.88
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495886) is 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is CCN1CCN(C)C(=O)C12CCN(Cc1ccsc1)CC2.
What is the InChIKey of 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is VRUYQWXXRORVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-3-19-10-9-17(2)15(20)16(19)5-7-18(8-6-16)12-14-4-11-21-13-14/h4,11,13H,3,5-10,12H2,1-2H3.
What are the key properties of 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 307.46 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).