[4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone

C24H28N4O3S — CID 24993090

IUPAC[4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nc(-c2c[nH]c3ncc(C4CCC5(CC4)OCCO5)cc23)cs1)N1CCCCC1
InChIInChI=1S/C24H28N4O3S/c29-23(28-8-2-1-3-9-28)22-27-20(15-32-22)19-14-26-21-18(19)12-17(13-25-21)16-4-6-24(7-5-16)30-10-11-31-24/h12-16H,1-11H2,(H,25,26)
InChIKeyFFNQHWXUCORYJK-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.71
Rot. Bonds3

About [4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone

[4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone (PubChem CID 24993090) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is [4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone
PubChem CID24993090
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name[4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nc(-c2c[nH]c3ncc(C4CCC5(CC4)OCCO5)cc23)cs1)N1CCCCC1
InChIInChI=1S/C24H28N4O3S/c29-23(28-8-2-1-3-9-28)22-27-20(15-32-22)19-14-26-21-18(19)12-17(13-25-21)16-4-6-24(7-5-16)30-10-11-31-24/h12-16H,1-11H2,(H,25,26)
InChIKeyFFNQHWXUCORYJK-UHFFFAOYSA-N
XLogP4.71
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone (CID 24993090) is [4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone is O=C(c1nc(-c2c[nH]c3ncc(C4CCC5(CC4)OCCO5)cc23)cs1)N1CCCCC1.
What is the InChIKey of [4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?
The InChIKey is FFNQHWXUCORYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c29-23(28-8-2-1-3-9-28)22-27-20(15-32-22)19-14-26-21-18(19)12-17(13-25-21)16-4-6-24(7-5-16)30-10-11-31-24/h12-16H,1-11H2,(H,25,26).
What are the key properties of [4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone?
[4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone has a molecular weight of 452.58 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 24993090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).