1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone

C24H27N5O2S — CID 158085827

IUPAC1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(-c5nccs5)c4)C3)CC2)n1
InChIInChI=1S/C24H27N5O2S/c1-18(30)21-5-10-29(26-21)23(31)28-12-7-24(8-13-28)6-11-27(17-24)16-19-3-2-4-20(15-19)22-25-9-14-32-22/h2-5,9-10,14-15H,6-8,11-13,16-17H2,1H3
InChIKeyGUMBAWJXRYETLA-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.17
Rot. Bonds4

About 1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone

1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 158085827) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
PubChem CID158085827
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(-c5nccs5)c4)C3)CC2)n1
InChIInChI=1S/C24H27N5O2S/c1-18(30)21-5-10-29(26-21)23(31)28-12-7-24(8-13-28)6-11-27(17-24)16-19-3-2-4-20(15-19)22-25-9-14-32-22/h2-5,9-10,14-15H,6-8,11-13,16-17H2,1H3
InChIKeyGUMBAWJXRYETLA-UHFFFAOYSA-N
XLogP4.17
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone (CID 158085827) is 1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cccc(-c5nccs5)c4)C3)CC2)n1.
What is the InChIKey of 1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is GUMBAWJXRYETLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-18(30)21-5-10-29(26-21)23(31)28-12-7-24(8-13-28)6-11-27(17-24)16-19-3-2-4-20(15-19)22-25-9-14-32-22/h2-5,9-10,14-15H,6-8,11-13,16-17H2,1H3.
What are the key properties of 1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 449.58 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[[3-(1,3-thiazol-2-yl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 158085827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).