2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C16H19N3OS2 — CID 90481624

IUPAC2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESO=C(CN1CCC2(CC1)SCCS2)c1c[nH]c2ncccc12
InChIInChI=1S/C16H19N3OS2/c20-14(13-10-18-15-12(13)2-1-5-17-15)11-19-6-3-16(4-7-19)21-8-9-22-16/h1-2,5,10H,3-4,6-9,11H2,(H,17,18)
InChIKeyPTJIPWDFNPTGKY-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.02
Rot. Bonds3

About 2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 90481624) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
PubChem CID90481624
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESO=C(CN1CCC2(CC1)SCCS2)c1c[nH]c2ncccc12
InChIInChI=1S/C16H19N3OS2/c20-14(13-10-18-15-12(13)2-1-5-17-15)11-19-6-3-16(4-7-19)21-8-9-22-16/h1-2,5,10H,3-4,6-9,11H2,(H,17,18)
InChIKeyPTJIPWDFNPTGKY-UHFFFAOYSA-N
XLogP3.02
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 62678587
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one
CID 58217085
1-[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]indazole-3-carbonitrile
CID 154797984
2-(4-bromophenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 43339354
N-propyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474919
[(3R)-3-phenylthiomorpholin-4-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 97081773
1-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 166239499
N-(2-piperazin-1-ylethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 119447098
1-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 913151
3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55988231

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The IUPAC name of 2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 90481624) is 2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The canonical SMILES for 2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is O=C(CN1CCC2(CC1)SCCS2)c1c[nH]c2ncccc12.
What is the InChIKey of 2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The InChIKey is PTJIPWDFNPTGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c20-14(13-10-18-15-12(13)2-1-5-17-15)11-19-6-3-16(4-7-19)21-8-9-22-16/h1-2,5,10H,3-4,6-9,11H2,(H,17,18).
What are the key properties of 2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 333.48 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithia-8-azaspiro[4.5]decan-8-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 90481624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).