4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

C30H34N4O4S2 — CID 59239702

IUPAC4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC6(CC5)OCCO6)cc34)cs2)CC1
InChIInChI=1S/C30H34N4O4S2/c1-33-13-9-22(10-14-33)29-32-27(20-39-29)26-19-34(40(35,36)24-5-3-2-4-6-24)28-25(26)17-23(18-31-28)21-7-11-30(12-8-21)37-15-16-38-30/h2-6,17-22H,7-16H2,1H3
InChIKeyASXJALIVYNHEMH-UHFFFAOYSA-N
MW578.76 g/mol
LogP5.61
Rot. Bonds5

About 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole

4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (PubChem CID 59239702) has the molecular formula C30H34N4O4S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
PubChem CID59239702
Molecular FormulaC30H34N4O4S2
Molecular Weight578.76 g/mol
Exact Mass578.20
IUPAC Name4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole
SMILESCN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC6(CC5)OCCO6)cc34)cs2)CC1
InChIInChI=1S/C30H34N4O4S2/c1-33-13-9-22(10-14-33)29-32-27(20-39-29)26-19-34(40(35,36)24-5-3-2-4-6-24)28-25(26)17-23(18-31-28)21-7-11-30(12-8-21)37-15-16-38-30/h2-6,17-22H,7-16H2,1H3
InChIKeyASXJALIVYNHEMH-UHFFFAOYSA-N
XLogP5.61
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole (CID 59239702) is 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is CN1CCC(c2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncc(C5CCC6(CC5)OCCO6)cc34)cs2)CC1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
The InChIKey is ASXJALIVYNHEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c1-33-13-9-22(10-14-33)29-32-27(20-39-29)26-19-34(40(35,36)24-5-3-2-4-6-24)28-25(26)17-23(18-31-28)21-7-11-30(12-8-21)37-15-16-38-30/h2-6,17-22H,7-16H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole has a molecular weight of 578.76 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylpiperidin-4-yl)-1,3-thiazole is sourced from PubChem (CID 59239702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).