1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone

C14H21N3OS — CID 3233453

IUPAC1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
SMILESCC(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C14H21N3OS/c1-12(18)17-6-2-3-14(11-17)4-7-16(10-14)9-13-15-5-8-19-13/h5,8H,2-4,6-7,9-11H2,1H3/t14-/m0/s1
InChIKeyVETRYLIOMJVTAI-AWEZNQCLSA-N
MW279.41 g/mol
LogP1.98
Rot. Bonds2

About 1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone

1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone (PubChem CID 3233453) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
PubChem CID3233453
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
SMILESCC(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1
InChIInChI=1S/C14H21N3OS/c1-12(18)17-6-2-3-14(11-17)4-7-16(10-14)9-13-15-5-8-19-13/h5,8H,2-4,6-7,9-11H2,1H3/t14-/m0/s1
InChIKeyVETRYLIOMJVTAI-AWEZNQCLSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone?
The IUPAC name of 1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone (CID 3233453) is 1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone.
What is the SMILES notation for 1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone?
The canonical SMILES for 1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone is CC(=O)N1CCC[C@@]2(CCN(Cc3nccs3)C2)C1.
What is the InChIKey of 1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone?
The InChIKey is VETRYLIOMJVTAI-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-12(18)17-6-2-3-14(11-17)4-7-16(10-14)9-13-15-5-8-19-13/h5,8H,2-4,6-7,9-11H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone?
1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone has a molecular weight of 279.41 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone is sourced from PubChem (CID 3233453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).